 Entering Gaussian System, Link 0=g09
 Input=/home/long/gaussian/Cu_coord output1/minusglu/crystal_high_Ni_Minus_Glu.com
 Output=/home/long/gaussian/Cu_coord output1/minusglu/crystal_high_Ni_Minus_Glu.log
 Initial command:
 /home/long/gaussian/g09/l1.exe "/home/long/gaussian/Gau-3880.inp" -scrdir="/home/long/gaussian/"
 Entering Link 1 = /home/long/gaussian/g09/l1.exe PID=      3883.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
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 Use, reproduction and disclosure by the US Government is
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 Rights clause in FAR 52.227-19.
  
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
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 business of creating and licensing software in the field of
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                28-Apr-2020 
 ******************************************
 %chk=crystal_high_Ni_Minus_Glu.chk
 -------------------------------------
 # opt b3lyp/lanl2dz geom=connectivity
 -------------------------------------
 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 ----
 5h8x
 ----
 Symbolic Z-matrix:
 Charge =  2 Multiplicity = 1
 C                    -1   -3.38421  -2.64813   3.07585 
 C                    0    -2.73863  -3.46725   1.92484 
 C                    0    -1.49739  -2.81055   1.39497 
 C                    0    -1.27392  -2.08412   0.23753 
 N                    0    -0.29332  -2.73519   2.11398 
 C                    0     0.60076  -1.97936   1.40317 
 N                    0     0.03139  -1.55903   0.26056 
 C                    -1   -2.04602   4.2085    2.70064 
 C                    0    -1.9803    4.34176   1.15513 
 C                    0    -0.93318   3.4485    0.55584 
 C                    0    -1.02178   2.22451  -0.0854 
 N                    0     0.44293   3.70945   0.65449 
 C                    0     1.13377   2.66777   0.09493 
 N                    0     0.27092   1.74174  -0.35444 
 C                    -1    5.2266    0.27954   2.43548 
 C                    0     5.77426  -0.0957    1.03963 
 C                    0     4.67616  -0.21931   0.01868 
 C                    0     3.31208  -0.0208    0.13203 
 N                    0     4.86958  -0.58792  -1.32181 
 C                    0     3.65549  -0.60345  -1.96254 
 N                    0     2.68518  -0.26264  -1.10308 
 H                    0    -4.30353  -3.13776   3.41808 
 H                    0    -3.63961  -1.63901   2.74029 
 H                    0    -2.7117   -2.56354   3.94037 
 H                    0    -3.4495   -3.55875   1.09715 
 H                    0    -2.52147  -4.48757   2.27163 
 H                    0    -1.9523   -1.93104  -0.592 
 H                    0    -0.11447  -3.17826   3.00647 
 H                    0     1.61067  -1.78453   1.7232 
 H                    0    -2.26736   3.17526   2.99267 
 H                    0    -2.83388   4.85465   3.10483 
 H                    0    -1.09922   4.5011    3.17344 
 H                    0    -2.95025   4.07248   0.72337 
 H                    0    -1.79578   5.38971   0.87986 
 H                    0    -1.90254   1.69377  -0.41549 
 H                    0     0.85441   4.54371   1.0541 
 H                    0     2.20738   2.62888   0.01413 
 H                    0     4.70554   1.24459   2.4144 
 H                    0     4.53502  -0.48468   2.81097 
 H                    0     6.05071   0.36281   3.15173 
 H                    0     6.32632  -1.04438   1.10709 
 H                    0     6.50008   0.66434   0.71561 
 H                    0     2.75332   0.27982   1.0023 
 H                    0     5.76084  -0.80894  -1.75028 
 H                    0     3.52282  -0.8561   -3.00244 
 O                    0    -0.6254   -0.32236  -2.6373 
 H                    0    -0.56952  -0.89574  -3.41995 
 H                    0    -1.62934   0.02055  -2.43502 
 Ni                   0     0.59644  -0.14986  -1.17335 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! X1    R(1,-1)                -3.3842         Frozen                          !
 ! Y1    R(1,-2)                -2.6481         Frozen                          !
 ! Z1    R(1,-3)                 3.0758         Frozen                          !
 ! X8    R(8,-1)                -2.046          Frozen                          !
 ! Y8    R(8,-2)                 4.2085         Frozen                          !
 ! Z8    R(8,-3)                 2.7006         Frozen                          !
 ! X15   R(15,-1)                5.2266         Frozen                          !
 ! Y15   R(15,-2)                0.2795         Frozen                          !
 ! Z15   R(15,-3)                2.4355         Frozen                          !
 ! R1    R(1,2)                  1.5532         estimate D2E/DX2                !
 ! R2    R(1,22)                 1.0964         estimate D2E/DX2                !
 ! R3    R(1,23)                 1.0937         estimate D2E/DX2                !
 ! R4    R(1,24)                 1.0986         estimate D2E/DX2                !
 ! R5    R(2,3)                  1.5009         estimate D2E/DX2                !
 ! R6    R(2,25)                 1.0949         estimate D2E/DX2                !
 ! R7    R(2,26)                 1.0993         estimate D2E/DX2                !
 ! R8    R(3,4)                  1.3847         estimate D2E/DX2                !
 ! R9    R(3,5)                  1.4044         estimate D2E/DX2                !
 ! R10   R(4,7)                  1.4072         estimate D2E/DX2                !
 ! R11   R(4,27)                 1.0825         estimate D2E/DX2                !
 ! R12   R(5,6)                  1.3696         estimate D2E/DX2                !
 ! R13   R(5,28)                 1.0123         estimate D2E/DX2                !
 ! R14   R(6,7)                  1.344          estimate D2E/DX2                !
 ! R15   R(6,29)                 1.0772         estimate D2E/DX2                !
 ! R16   R(7,49)                 2.0883         estimate D2E/DX2                !
 ! R17   R(8,9)                  1.5526         estimate D2E/DX2                !
 ! R18   R(8,30)                 1.0963         estimate D2E/DX2                !
 ! R19   R(8,31)                 1.0962         estimate D2E/DX2                !
 ! R20   R(8,32)                 1.098          estimate D2E/DX2                !
 ! R21   R(9,10)                 1.5012         estimate D2E/DX2                !
 ! R22   R(9,33)                 1.0953         estimate D2E/DX2                !
 ! R23   R(9,34)                 1.0991         estimate D2E/DX2                !
 ! R24   R(10,11)                1.3846         estimate D2E/DX2                !
 ! R25   R(10,12)                1.4041         estimate D2E/DX2                !
 ! R26   R(11,14)                1.4059         estimate D2E/DX2                !
 ! R27   R(11,35)                1.08           estimate D2E/DX2                !
 ! R28   R(12,13)                1.3695         estimate D2E/DX2                !
 ! R29   R(12,36)                1.0124         estimate D2E/DX2                !
 ! R30   R(13,14)                1.3431         estimate D2E/DX2                !
 ! R31   R(13,37)                1.0774         estimate D2E/DX2                !
 ! R32   R(14,49)                2.0868         estimate D2E/DX2                !
 ! R33   R(15,16)                1.5457         estimate D2E/DX2                !
 ! R34   R(15,38)                1.0969         estimate D2E/DX2                !
 ! R35   R(15,39)                1.097          estimate D2E/DX2                !
 ! R36   R(15,40)                1.095          estimate D2E/DX2                !
 ! R37   R(16,17)                1.5045         estimate D2E/DX2                !
 ! R38   R(16,41)                1.0997         estimate D2E/DX2                !
 ! R39   R(16,42)                1.0998         estimate D2E/DX2                !
 ! R40   R(17,18)                1.3831         estimate D2E/DX2                !
 ! R41   R(17,19)                1.4036         estimate D2E/DX2                !
 ! R42   R(18,21)                1.4061         estimate D2E/DX2                !
 ! R43   R(18,43)                1.077          estimate D2E/DX2                !
 ! R44   R(19,20)                1.3729         estimate D2E/DX2                !
 ! R45   R(19,44)                1.0133         estimate D2E/DX2                !
 ! R46   R(20,21)                1.3403         estimate D2E/DX2                !
 ! R47   R(20,45)                1.0783         estimate D2E/DX2                !
 ! R48   R(21,49)                2.093          estimate D2E/DX2                !
 ! R49   R(46,47)                0.9718         estimate D2E/DX2                !
 ! R50   R(46,48)                1.08           estimate D2E/DX2                !
 ! R51   R(46,49)                1.9146         estimate D2E/DX2                !
 ! A1    A(2,1,22)             110.1402         estimate D2E/DX2                !
 ! A2    A(2,1,23)             110.8722         estimate D2E/DX2                !
 ! A3    A(2,1,24)             111.6744         estimate D2E/DX2                !
 ! A4    A(22,1,23)            108.1811         estimate D2E/DX2                !
 ! A5    A(22,1,24)            107.5811         estimate D2E/DX2                !
 ! A6    A(23,1,24)            108.2621         estimate D2E/DX2                !
 ! A7    A(1,2,3)              111.9998         estimate D2E/DX2                !
 ! A8    A(1,2,25)             109.5364         estimate D2E/DX2                !
 ! A9    A(1,2,26)             109.7431         estimate D2E/DX2                !
 ! A10   A(3,2,25)             107.8563         estimate D2E/DX2                !
 ! A11   A(3,2,26)             110.7387         estimate D2E/DX2                !
 ! A12   A(25,2,26)            106.8078         estimate D2E/DX2                !
 ! A13   A(2,3,4)              131.1557         estimate D2E/DX2                !
 ! A14   A(2,3,5)              123.4876         estimate D2E/DX2                !
 ! A15   A(4,3,5)              105.1549         estimate D2E/DX2                !
 ! A16   A(3,4,7)              109.3775         estimate D2E/DX2                !
 ! A17   A(3,4,27)             127.8514         estimate D2E/DX2                !
 ! A18   A(7,4,27)             122.7595         estimate D2E/DX2                !
 ! A19   A(3,5,6)              108.879          estimate D2E/DX2                !
 ! A20   A(3,5,28)             125.4028         estimate D2E/DX2                !
 ! A21   A(6,5,28)             125.7139         estimate D2E/DX2                !
 ! A22   A(5,6,7)              109.7095         estimate D2E/DX2                !
 ! A23   A(5,6,29)             123.8931         estimate D2E/DX2                !
 ! A24   A(7,6,29)             126.3835         estimate D2E/DX2                !
 ! A25   A(4,7,6)              106.8688         estimate D2E/DX2                !
 ! A26   A(4,7,49)             119.4424         estimate D2E/DX2                !
 ! A27   A(6,7,49)             132.8546         estimate D2E/DX2                !
 ! A28   A(9,8,30)             110.7686         estimate D2E/DX2                !
 ! A29   A(9,8,31)             110.2953         estimate D2E/DX2                !
 ! A30   A(9,8,32)             111.6695         estimate D2E/DX2                !
 ! A31   A(30,8,31)            108.1935         estimate D2E/DX2                !
 ! A32   A(30,8,32)            108.0931         estimate D2E/DX2                !
 ! A33   A(31,8,32)            107.6925         estimate D2E/DX2                !
 ! A34   A(8,9,10)             112.0759         estimate D2E/DX2                !
 ! A35   A(8,9,33)             109.4989         estimate D2E/DX2                !
 ! A36   A(8,9,34)             109.7694         estimate D2E/DX2                !
 ! A37   A(10,9,33)            108.3032         estimate D2E/DX2                !
 ! A38   A(10,9,34)            110.5036         estimate D2E/DX2                !
 ! A39   A(33,9,34)            106.5199         estimate D2E/DX2                !
 ! A40   A(9,10,11)            131.7788         estimate D2E/DX2                !
 ! A41   A(9,10,12)            123.024          estimate D2E/DX2                !
 ! A42   A(11,10,12)           105.0428         estimate D2E/DX2                !
 ! A43   A(10,11,14)           109.4715         estimate D2E/DX2                !
 ! A44   A(10,11,35)           128.9137         estimate D2E/DX2                !
 ! A45   A(14,11,35)           121.5085         estimate D2E/DX2                !
 ! A46   A(10,12,13)           108.9244         estimate D2E/DX2                !
 ! A47   A(10,12,36)           125.3946         estimate D2E/DX2                !
 ! A48   A(13,12,36)           125.6648         estimate D2E/DX2                !
 ! A49   A(12,13,14)           109.6983         estimate D2E/DX2                !
 ! A50   A(12,13,37)           124.1112         estimate D2E/DX2                !
 ! A51   A(14,13,37)           126.1722         estimate D2E/DX2                !
 ! A52   A(11,14,13)           106.8533         estimate D2E/DX2                !
 ! A53   A(11,14,49)           121.9916         estimate D2E/DX2                !
 ! A54   A(13,14,49)           130.9995         estimate D2E/DX2                !
 ! A55   A(16,15,38)           111.3784         estimate D2E/DX2                !
 ! A56   A(16,15,39)           111.307          estimate D2E/DX2                !
 ! A57   A(16,15,40)           110.0289         estimate D2E/DX2                !
 ! A58   A(38,15,39)           108.6636         estimate D2E/DX2                !
 ! A59   A(38,15,40)           107.6476         estimate D2E/DX2                !
 ! A60   A(39,15,40)           107.6717         estimate D2E/DX2                !
 ! A61   A(15,16,17)           111.9727         estimate D2E/DX2                !
 ! A62   A(15,16,41)           109.384          estimate D2E/DX2                !
 ! A63   A(15,16,42)           109.3983         estimate D2E/DX2                !
 ! A64   A(17,16,41)           109.7047         estimate D2E/DX2                !
 ! A65   A(17,16,42)           109.7892         estimate D2E/DX2                !
 ! A66   A(41,16,42)           106.436          estimate D2E/DX2                !
 ! A67   A(16,17,18)           130.726          estimate D2E/DX2                !
 ! A68   A(16,17,19)           124.6858         estimate D2E/DX2                !
 ! A69   A(18,17,19)           104.5881         estimate D2E/DX2                !
 ! A70   A(17,18,21)           110.0625         estimate D2E/DX2                !
 ! A71   A(17,18,43)           128.1669         estimate D2E/DX2                !
 ! A72   A(21,18,43)           121.7694         estimate D2E/DX2                !
 ! A73   A(17,19,20)           109.0753         estimate D2E/DX2                !
 ! A74   A(17,19,44)           125.6129         estimate D2E/DX2                !
 ! A75   A(20,19,44)           125.3117         estimate D2E/DX2                !
 ! A76   A(19,20,21)           109.7604         estimate D2E/DX2                !
 ! A77   A(19,20,45)           124.161          estimate D2E/DX2                !
 ! A78   A(21,20,45)           126.0786         estimate D2E/DX2                !
 ! A79   A(18,21,20)           106.5136         estimate D2E/DX2                !
 ! A80   A(18,21,49)           117.7219         estimate D2E/DX2                !
 ! A81   A(20,21,49)           135.6172         estimate D2E/DX2                !
 ! A82   A(47,46,48)           113.0554         estimate D2E/DX2                !
 ! A83   A(47,46,49)           129.2158         estimate D2E/DX2                !
 ! A84   A(48,46,49)           114.923          estimate D2E/DX2                !
 ! A85   A(7,49,14)            107.4578         estimate D2E/DX2                !
 ! A86   A(7,49,21)            102.1582         estimate D2E/DX2                !
 ! A87   A(7,49,46)            106.9505         estimate D2E/DX2                !
 ! A88   A(14,49,21)           101.0312         estimate D2E/DX2                !
 ! A89   A(14,49,46)           106.3902         estimate D2E/DX2                !
 ! A90   A(21,49,46)           131.1239         estimate D2E/DX2                !
 ! D1    D(22,1,2,3)           178.228          estimate D2E/DX2                !
 ! D2    D(22,1,2,25)           58.6062         estimate D2E/DX2                !
 ! D3    D(22,1,2,26)          -58.352          estimate D2E/DX2                !
 ! D4    D(23,1,2,3)            58.5235         estimate D2E/DX2                !
 ! D5    D(23,1,2,25)          -61.0983         estimate D2E/DX2                !
 ! D6    D(23,1,2,26)         -178.0565         estimate D2E/DX2                !
 ! D7    D(24,1,2,3)           -62.3024         estimate D2E/DX2                !
 ! D8    D(24,1,2,25)          178.0758         estimate D2E/DX2                !
 ! D9    D(24,1,2,26)           61.1176         estimate D2E/DX2                !
 ! D10   D(1,2,3,4)           -103.5291         estimate D2E/DX2                !
 ! D11   D(1,2,3,5)             70.5077         estimate D2E/DX2                !
 ! D12   D(25,2,3,4)            17.0732         estimate D2E/DX2                !
 ! D13   D(25,2,3,5)          -168.89           estimate D2E/DX2                !
 ! D14   D(26,2,3,4)           133.6133         estimate D2E/DX2                !
 ! D15   D(26,2,3,5)           -52.35           estimate D2E/DX2                !
 ! D16   D(2,3,4,7)            173.9236         estimate D2E/DX2                !
 ! D17   D(2,3,4,27)            -7.2995         estimate D2E/DX2                !
 ! D18   D(5,3,4,7)             -0.9263         estimate D2E/DX2                !
 ! D19   D(5,3,4,27)           177.8506         estimate D2E/DX2                !
 ! D20   D(2,3,5,6)           -174.8789         estimate D2E/DX2                !
 ! D21   D(2,3,5,28)             5.8352         estimate D2E/DX2                !
 ! D22   D(4,3,5,6)              0.4728         estimate D2E/DX2                !
 ! D23   D(4,3,5,28)          -178.8131         estimate D2E/DX2                !
 ! D24   D(3,4,7,6)              1.052          estimate D2E/DX2                !
 ! D25   D(3,4,7,49)          -169.7996         estimate D2E/DX2                !
 ! D26   D(27,4,7,6)          -177.7996         estimate D2E/DX2                !
 ! D27   D(27,4,7,49)           11.3488         estimate D2E/DX2                !
 ! D28   D(3,5,6,7)              0.1743         estimate D2E/DX2                !
 ! D29   D(3,5,6,29)          -178.5473         estimate D2E/DX2                !
 ! D30   D(28,5,6,7)           179.4574         estimate D2E/DX2                !
 ! D31   D(28,5,6,29)            0.7357         estimate D2E/DX2                !
 ! D32   D(5,6,7,4)             -0.7416         estimate D2E/DX2                !
 ! D33   D(5,6,7,49)           168.3715         estimate D2E/DX2                !
 ! D34   D(29,6,7,4)           177.9403         estimate D2E/DX2                !
 ! D35   D(29,6,7,49)          -12.9466         estimate D2E/DX2                !
 ! D36   D(4,7,49,14)           93.6241         estimate D2E/DX2                !
 ! D37   D(4,7,49,21)         -160.5366         estimate D2E/DX2                !
 ! D38   D(4,7,49,46)          -20.2725         estimate D2E/DX2                !
 ! D39   D(6,7,49,14)          -74.3971         estimate D2E/DX2                !
 ! D40   D(6,7,49,21)           31.4422         estimate D2E/DX2                !
 ! D41   D(6,7,49,46)          171.7062         estimate D2E/DX2                !
 ! D42   D(30,8,9,10)          -58.95           estimate D2E/DX2                !
 ! D43   D(30,8,9,33)           61.2567         estimate D2E/DX2                !
 ! D44   D(30,8,9,34)          177.8599         estimate D2E/DX2                !
 ! D45   D(31,8,9,10)         -178.704          estimate D2E/DX2                !
 ! D46   D(31,8,9,33)          -58.4973         estimate D2E/DX2                !
 ! D47   D(31,8,9,34)           58.106          estimate D2E/DX2                !
 ! D48   D(32,8,9,10)           61.5864         estimate D2E/DX2                !
 ! D49   D(32,8,9,33)         -178.207          estimate D2E/DX2                !
 ! D50   D(32,8,9,34)          -61.6037         estimate D2E/DX2                !
 ! D51   D(8,9,10,11)          101.0125         estimate D2E/DX2                !
 ! D52   D(8,9,10,12)          -73.7572         estimate D2E/DX2                !
 ! D53   D(33,9,10,11)         -19.8877         estimate D2E/DX2                !
 ! D54   D(33,9,10,12)         165.3425         estimate D2E/DX2                !
 ! D55   D(34,9,10,11)        -136.2122         estimate D2E/DX2                !
 ! D56   D(34,9,10,12)          49.0181         estimate D2E/DX2                !
 ! D57   D(9,10,11,14)        -174.6529         estimate D2E/DX2                !
 ! D58   D(9,10,11,35)           9.1086         estimate D2E/DX2                !
 ! D59   D(12,10,11,14)          0.8078         estimate D2E/DX2                !
 ! D60   D(12,10,11,35)       -175.4307         estimate D2E/DX2                !
 ! D61   D(9,10,12,13)         175.6634         estimate D2E/DX2                !
 ! D62   D(9,10,12,36)          -5.7321         estimate D2E/DX2                !
 ! D63   D(11,10,12,13)         -0.3002         estimate D2E/DX2                !
 ! D64   D(11,10,12,36)        178.3043         estimate D2E/DX2                !
 ! D65   D(10,11,14,13)         -1.0305         estimate D2E/DX2                !
 ! D66   D(10,11,14,49)        174.8998         estimate D2E/DX2                !
 ! D67   D(35,11,14,13)        175.537          estimate D2E/DX2                !
 ! D68   D(35,11,14,49)         -8.5327         estimate D2E/DX2                !
 ! D69   D(10,12,13,14)         -0.3402         estimate D2E/DX2                !
 ! D70   D(10,12,13,37)        178.186          estimate D2E/DX2                !
 ! D71   D(36,12,13,14)       -178.94           estimate D2E/DX2                !
 ! D72   D(36,12,13,37)         -0.4138         estimate D2E/DX2                !
 ! D73   D(12,13,14,11)          0.8298         estimate D2E/DX2                !
 ! D74   D(12,13,14,49)       -174.5958         estimate D2E/DX2                !
 ! D75   D(37,13,14,11)       -177.6586         estimate D2E/DX2                !
 ! D76   D(37,13,14,49)          6.9158         estimate D2E/DX2                !
 ! D77   D(11,14,49,7)         -67.6688         estimate D2E/DX2                !
 ! D78   D(11,14,49,21)       -174.3021         estimate D2E/DX2                !
 ! D79   D(11,14,49,46)         46.6032         estimate D2E/DX2                !
 ! D80   D(13,14,49,7)         107.1678         estimate D2E/DX2                !
 ! D81   D(13,14,49,21)          0.5346         estimate D2E/DX2                !
 ! D82   D(13,14,49,46)       -138.5601         estimate D2E/DX2                !
 ! D83   D(38,15,16,17)        -60.6043         estimate D2E/DX2                !
 ! D84   D(38,15,16,41)        177.5665         estimate D2E/DX2                !
 ! D85   D(38,15,16,42)         61.342          estimate D2E/DX2                !
 ! D86   D(39,15,16,17)         60.832          estimate D2E/DX2                !
 ! D87   D(39,15,16,41)        -60.9972         estimate D2E/DX2                !
 ! D88   D(39,15,16,42)       -177.2218         estimate D2E/DX2                !
 ! D89   D(40,15,16,17)       -179.8939         estimate D2E/DX2                !
 ! D90   D(40,15,16,41)         58.277          estimate D2E/DX2                !
 ! D91   D(40,15,16,42)        -57.9476         estimate D2E/DX2                !
 ! D92   D(15,16,17,18)          1.8677         estimate D2E/DX2                !
 ! D93   D(15,16,17,19)       -177.9906         estimate D2E/DX2                !
 ! D94   D(41,16,17,18)        123.5128         estimate D2E/DX2                !
 ! D95   D(41,16,17,19)        -56.3455         estimate D2E/DX2                !
 ! D96   D(42,16,17,18)       -119.8545         estimate D2E/DX2                !
 ! D97   D(42,16,17,19)         60.2872         estimate D2E/DX2                !
 ! D98   D(16,17,18,21)       -179.7886         estimate D2E/DX2                !
 ! D99   D(16,17,18,43)          0.6101         estimate D2E/DX2                !
 ! D100  D(19,17,18,21)          0.091          estimate D2E/DX2                !
 ! D101  D(19,17,18,43)       -179.5103         estimate D2E/DX2                !
 ! D102  D(16,17,19,20)        179.8221         estimate D2E/DX2                !
 ! D103  D(16,17,19,44)         -0.0962         estimate D2E/DX2                !
 ! D104  D(18,17,19,20)         -0.0669         estimate D2E/DX2                !
 ! D105  D(18,17,19,44)       -179.9853         estimate D2E/DX2                !
 ! D106  D(17,18,21,20)         -0.0826         estimate D2E/DX2                !
 ! D107  D(17,18,21,49)        176.1895         estimate D2E/DX2                !
 ! D108  D(43,18,21,20)        179.5487         estimate D2E/DX2                !
 ! D109  D(43,18,21,49)         -4.1792         estimate D2E/DX2                !
 ! D110  D(17,19,20,21)          0.0181         estimate D2E/DX2                !
 ! D111  D(17,19,20,45)       -179.9095         estimate D2E/DX2                !
 ! D112  D(44,19,20,21)        179.9367         estimate D2E/DX2                !
 ! D113  D(44,19,20,45)          0.0091         estimate D2E/DX2                !
 ! D114  D(19,20,21,18)          0.0383         estimate D2E/DX2                !
 ! D115  D(19,20,21,49)       -175.2417         estimate D2E/DX2                !
 ! D116  D(45,20,21,18)        179.9642         estimate D2E/DX2                !
 ! D117  D(45,20,21,49)          4.6842         estimate D2E/DX2                !
 ! D118  D(18,21,49,7)         -57.5417         estimate D2E/DX2                !
 ! D119  D(18,21,49,14)         53.2311         estimate D2E/DX2                !
 ! D120  D(18,21,49,46)        176.7251         estimate D2E/DX2                !
 ! D121  D(20,21,49,7)         117.3452         estimate D2E/DX2                !
 ! D122  D(20,21,49,14)       -131.882          estimate D2E/DX2                !
 ! D123  D(20,21,49,46)         -8.388          estimate D2E/DX2                !
 ! D124  D(47,46,49,7)         -88.9234         estimate D2E/DX2                !
 ! D125  D(47,46,49,14)        156.459          estimate D2E/DX2                !
 ! D126  D(47,46,49,21)         35.0212         estimate D2E/DX2                !
 ! D127  D(48,46,49,7)          70.5589         estimate D2E/DX2                !
 ! D128  D(48,46,49,14)        -44.0587         estimate D2E/DX2                !
 ! D129  D(48,46,49,21)       -165.4965         estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    289 maximum allowed number of steps=    294.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384208   -2.648130    3.075850
      2          6           0       -2.738625   -3.467248    1.924841
      3          6           0       -1.497385   -2.810553    1.394975
      4          6           0       -1.273918   -2.084117    0.237529
      5          7           0       -0.293316   -2.735191    2.113982
      6          6           0        0.600759   -1.979357    1.403170
      7          7           0        0.031392   -1.559026    0.260563
      8          6           0       -2.046017    4.208496    2.700645
      9          6           0       -1.980297    4.341758    1.155126
     10          6           0       -0.933182    3.448499    0.555839
     11          6           0       -1.021783    2.224512   -0.085401
     12          7           0        0.442933    3.709454    0.654488
     13          6           0        1.133767    2.667766    0.094934
     14          7           0        0.270920    1.741742   -0.354436
     15          6           0        5.226603    0.279537    2.435484
     16          6           0        5.774259   -0.095701    1.039630
     17          6           0        4.676159   -0.219309    0.018679
     18          6           0        3.312079   -0.020796    0.132033
     19          7           0        4.869585   -0.587916   -1.321814
     20          6           0        3.655495   -0.603447   -1.962536
     21          7           0        2.685179   -0.262639   -1.103082
     22          1           0       -4.303527   -3.137762    3.418085
     23          1           0       -3.639613   -1.639009    2.740290
     24          1           0       -2.711699   -2.563542    3.940367
     25          1           0       -3.449497   -3.558748    1.097155
     26          1           0       -2.521474   -4.487566    2.271629
     27          1           0       -1.952304   -1.931042   -0.592001
     28          1           0       -0.114468   -3.178264    3.006468
     29          1           0        1.610667   -1.784530    1.723198
     30          1           0       -2.267357    3.175265    2.992671
     31          1           0       -2.833880    4.854652    3.104830
     32          1           0       -1.099224    4.501100    3.173437
     33          1           0       -2.950250    4.072483    0.723370
     34          1           0       -1.795776    5.389707    0.879863
     35          1           0       -1.902540    1.693772   -0.415491
     36          1           0        0.854408    4.543706    1.054100
     37          1           0        2.207383    2.628879    0.014131
     38          1           0        4.705536    1.244586    2.414401
     39          1           0        4.535021   -0.484684    2.810966
     40          1           0        6.050710    0.362810    3.151732
     41          1           0        6.326324   -1.044381    1.107095
     42          1           0        6.500083    0.664338    0.715613
     43          1           0        2.753324    0.279822    1.002300
     44          1           0        5.760845   -0.808944   -1.750280
     45          1           0        3.522818   -0.856098   -3.002436
     46          8           0       -0.625400   -0.322355   -2.637300
     47          1           0       -0.569524   -0.895741   -3.419952
     48          1           0       -1.629340    0.020554   -2.435017
     49         28           0        0.596436   -0.149857   -1.173352
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553240   0.000000
     3  C    2.532158   1.500894   0.000000
     4  C    3.581550   2.627820   1.384676   0.000000
     5  N    3.238269   2.559535   1.404433   2.215074   0.000000
     6  C    4.373223   3.692891   2.256804   2.210002   1.369638
     7  N    4.558323   3.752882   2.278238   1.407155   2.219000
     8  C    6.996060   7.745878   7.160504   6.801475   7.185466
     9  C    7.383677   7.883406   7.172607   6.529382   7.338155
    10  C    7.037533   7.277455   6.340206   5.552230   6.408998
    11  C    6.270343   6.275727   5.269686   4.328064   5.474176
    12  N    7.805695   7.952431   6.842781   6.056971   6.648732
    13  C    7.586614   7.482137   6.214905   5.328947   5.941807
    14  N    6.663167   6.433198   5.187555   4.168230   5.143382
    15  C    9.117421   8.817256   7.472839   7.257730   6.297734
    16  C    9.723096   9.198920   7.770038   7.367086   6.703477
    17  C    8.956282   8.316344   6.835304   6.239296   5.951104
    18  C    7.772336   7.190494   5.701641   5.029890   4.928989
    19  N    9.576483   8.758777   7.270445   6.512511   6.562852
    20  C    8.895138   8.012355   6.534246   5.597480   6.062626
    21  N    7.745418   6.989670   5.497817   4.559547   5.033334
    22  H    1.096363   2.187980   3.474834   4.517149   4.236100
    23  H    1.093690   2.195266   2.787746   3.472527   3.576532
    24  H    1.098550   2.209017   2.831006   4.001009   3.035411
    25  H    2.179156   1.094886   2.111690   2.765255   3.416674
    26  H    2.185087   1.099302   2.151663   3.386816   2.839077
    27  H    4.002211   3.051675   2.220037   1.082478   3.274331
    28  H    3.313164   2.853003   2.155129   3.195075   1.012340
    29  H    5.246356   4.667820   3.289444   3.258496   2.163705
    30  H    5.930110   6.744282   6.243037   6.019869   6.293046
    31  H    7.522994   8.405681   7.966504   7.668208   8.064860
    32  H    7.506142   8.230504   7.535365   7.212153   7.357706
    33  H    7.133661   7.637792   7.066686   6.399207   7.438920
    34  H    8.482470   8.968088   8.221839   7.519506   8.354304
    35  H    5.765147   5.728204   4.871435   3.885106   5.348229
    36  H    8.589287   8.822894   7.728664   7.008894   7.444660
    37  H    8.275677   8.079392   6.724541   5.863591   6.279818
    38  H    9.001928   8.823638   7.480616   7.181428   6.396671
    39  H    8.213699   7.911184   6.618506   6.551682   5.372467
    40  H    9.903999   9.665765   8.374376   8.254102   7.135909
    41  H   10.037053   9.418720   8.025750   7.720160   6.905961
    42  H   10.688422  10.192446   8.746193   8.259398   7.724151
    43  H    7.109276   6.712162   5.270023   4.731993   4.428110
    44  H   10.502673   9.634007   8.159716   7.420602   7.436115
    45  H    9.373577   8.384619   6.954104   5.917270   6.653691
    46  O    6.757243   5.930363   4.817751   3.433515   5.339170
    47  H    7.293062   6.315414   5.264119   3.909677   5.838175
    48  H    6.369544   5.692419   4.764600   3.420302   5.483838
    49  Ni   6.335820   5.632629   4.249670   3.038120   4.275766
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344027   0.000000
     8  C    6.854078   6.598025   0.000000
     9  C    6.832267   6.298126   1.552645   0.000000
    10  C    5.703733   5.108121   2.533020   1.501168   0.000000
    11  C    4.745630   3.942592   3.570336   2.634461   1.384624
    12  N    5.740035   5.299191   3.260471   2.553917   1.404109
    13  C    4.857091   4.371320   4.390285   3.691023   2.257046
    14  N    4.128505   3.366106   4.559232   3.755907   2.278482
    15  C    5.250401   5.924594   8.270310   8.371402   7.177628
    16  C    5.517737   5.977356   9.079747   8.935184   7.601656
    17  C    4.650104   4.840166   8.484459   8.148819   6.723545
    18  C    3.578129   3.625683   7.293413   6.934540   5.498896
    19  N    5.252097   5.182189   9.327985   8.795328   7.313708
    20  C    4.748949   4.357686   8.798141   8.120161   6.619398
    21  N    3.684186   3.253111   7.539470   6.933011   5.442160
    22  H    5.427136   5.590517   7.718716   8.152398   7.932875
    23  H    4.459202   4.430770   6.060894   6.405907   6.162737
    24  H    4.213196   4.698357   6.916686   7.481690   7.124801
    25  H    4.358061   4.100654   8.054255   8.036162   7.465010
    26  H    4.098008   4.374684   8.719611   8.916076   8.273315
    27  H    3.240551   2.190961   6.967369   6.511625   5.594248
    28  H    2.125910   3.191113   7.641245   7.966148   7.112655
    29  H    1.077167   2.164316   7.088237   7.123843   5.934517
    30  H    6.109233   5.929770   1.096283   2.195377   2.791564
    31  H    7.835564   7.578582   1.096180   2.189294   3.476676
    32  H    6.929654   6.818230   1.097983   2.207999   2.826191
    33  H    7.049579   6.388918   2.178475   1.095322   2.118015
    34  H    7.766617   7.211586   2.184749   1.099097   2.148802
    35  H    4.802698   3.844195   4.006835   3.079726   2.227600
    36  H    6.537319   6.208896   3.352006   2.843685   2.154813
    37  H    5.074102   4.725909   5.272946   4.666100   3.290649
    38  H    5.316539   5.860621   7.379036   7.475200   6.332979
    39  H    4.437832   5.285966   8.083822   8.275610   7.103293
    40  H    6.184269   6.948705   8.974952   9.182349   8.064421
    41  H    5.808953   6.372413  10.011404   9.900139   8.555132
    42  H    6.501068   6.855245   9.462412   9.253834   7.939176
    43  H    3.146128   3.367558   6.430593   6.239379   4.881615
    44  H    6.159594   6.118230  10.292353   9.741478   8.261598
    45  H    5.404582   4.830251   9.443896   8.636394   7.144705
    46  O    4.535914   3.218438   7.144258   6.162158   4.950778
    47  H    5.079989   3.787775   8.105244   7.095986   5.900134
    48  H    4.868743   3.538256   6.639842   5.628952   4.602245
    49  Ni   3.159993   2.088335   6.402004   5.677673   4.275278
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.213116   0.000000
    13  C    2.208029   1.369477   0.000000
    14  N    1.405890   2.217974   1.343115   0.000000
    15  C    7.012854   6.149779   5.285179   5.872009   0.000000
    16  C    7.268787   6.561294   5.483007   5.967106   1.545684
    17  C    6.200777   5.810304   4.570510   4.836431   2.528395
    18  C    4.885800   4.734947   3.460460   3.548498   3.010231
    19  N    6.644297   6.478303   5.153928   5.245078   3.872625
    20  C    5.779093   5.980843   4.614448   4.420548   4.752959
    21  N    4.578555   4.888174   3.525535   3.225936   4.390244
    22  H    7.197099   8.777854   8.620421   7.679000  10.171864
    23  H    5.455672   7.044417   6.952077   6.024871   9.076536
    24  H    6.479821   7.752366   7.545962   6.773243   8.565303
    25  H    6.382659   8.256738   7.796168   6.636551   9.581141
    26  H    7.270258   8.865325   8.324516   7.314230   9.098616
    27  H    4.288489   6.253486   5.580748   4.299826   8.098705
    28  H    6.290697   7.299532   6.649149   5.970817   6.388227
    29  H    5.125743   5.717482   4.764621   4.306516   4.224064
    30  H    3.453971   3.619134   4.496897   4.438577   8.053269
    31  H    4.514300   4.248901   5.439133   5.594329   9.292529
    32  H    3.976038   3.057786   4.221912   4.683721   7.640828
    33  H    2.790715   3.413243   4.364328   4.119461   9.174895
    34  H    3.398420   2.808178   4.075205   4.370626   8.823129
    35  H    1.079989   3.272472   3.229297   2.174846   7.807227
    36  H    3.193308   1.012412   2.125369   3.189896   6.261585
    37  H    3.255907   2.165868   1.077354   2.161653   4.527477
    38  H    6.325460   5.229020   4.490312   5.251613   1.096939
    39  H    6.826914   6.243907   5.374319   5.758411   1.096953
    40  H    7.997820   6.991668   6.231626   6.899322   1.095033
    41  H    8.130337   7.577473   6.462751   6.823963   2.174112
    42  H    7.723615   6.779789   5.761624   6.411574   2.174346
    43  H    4.383645   4.149850   3.024658   3.184379   2.858518
    44  H    7.614310   7.380990   6.074716   6.212379   4.357846
    45  H    6.217125   6.610828   5.264873   4.933104   5.810639
    46  O    3.627098   5.313444   4.415948   3.205519   7.767970
    47  H    4.589090   6.231689   5.287174   4.130381   8.322409
    48  H    3.278300   5.239020   4.587280   3.301862   8.413846
    49  Ni   3.072442   4.273037   3.136283   2.086799   5.886130
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504474   0.000000
    18  C    2.625200   1.383102   0.000000
    19  N    2.576262   1.403640   2.204795   0.000000
    20  C    3.709443   2.261533   2.201053   1.372873   0.000000
    21  N    3.763177   2.285657   1.406059   2.219297   1.340270
    22  H   10.792264  10.035342   8.860647  10.635523   9.935787
    23  H    9.689945   8.864242   7.599187   9.487462   8.741142
    24  H    9.301398   8.686513   7.566695   9.437665   8.900977
    25  H    9.852598   8.851059   7.692040   9.158842   8.281088
    26  H    9.467074   8.666010   7.652467   9.096585   8.436201
    27  H    8.107433   6.873098   5.646857   6.991050   5.923536
    28  H    6.931649   6.374355   5.474779   7.091171   6.747837
    29  H    4.544767   3.840904   2.921877   4.617849   4.377318
    30  H    8.898381   8.281315   7.037625   9.149440   8.597262
    31  H   10.142539   9.574450   8.389298  10.419218   9.878311
    32  H    8.539817   8.098753   7.011225   9.040578   8.662677
    33  H    9.674236   8.779418   7.504757   9.330162   8.527267
    34  H    9.349901   8.607476   7.478167   9.219891   8.585656
    35  H    8.015787   6.864959   5.516500   7.203416   6.209856
    36  H    6.762340   6.193883   5.265457   6.935428   6.590855
    37  H    4.604084   3.769224   2.873157   4.384044   4.056128
    38  H    2.197392   2.807728   2.958398   4.164646   4.865736
    39  H    2.196509   2.808418   2.981185   4.147585   4.855306
    40  H    2.178906   3.470486   4.094611   4.723510   5.729437
    41  H    1.099691   2.142064   3.329286   2.868806   4.092723
    42  H    1.099758   2.143186   3.312604   2.894438   4.107486
    43  H    3.044414   2.216740   1.077006   3.260834   3.222473
    44  H    2.879669   2.157181   3.187591   1.013302   2.125977
    45  H    4.688868   3.295881   3.250698   2.170298   1.078345
    46  O    7.384228   5.930546   4.823265   5.656491   4.342854
    47  H    7.795609   6.308640   5.333757   5.837880   4.478871
    48  H    8.179239   6.770338   5.568579   6.621592   5.342480
    49  Ni   5.631170   4.250871   3.015859   4.298109   3.191614
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.806208   0.000000
    23  H    7.527875   1.773823   0.000000
    24  H    7.736719   1.770995   1.776505   0.000000
    25  H    7.303398   2.508648   2.534055   3.101392   0.000000
    26  H    7.506525   2.512378   3.095829   2.553966   1.761624
    27  H    4.954899   4.802626   3.746526   4.638868   2.782851
    28  H    5.764312   4.209428   3.855749   2.827660   3.861692
    29  H    3.385053   6.299331   5.349868   4.919913   5.398615
    30  H    7.288483   6.646900   5.012386   5.833479   7.094883
    31  H    8.622830   8.132446   6.553604   7.466100   8.671508
    32  H    7.436634   8.287317   6.658989   7.286798   8.648461
    33  H    7.340795   7.815400   6.096255   7.378537   7.656674
    34  H    7.480645   9.243869   7.500918   8.570867   9.102574
    35  H    5.034629   6.618517   4.907525   6.144344   5.680681
    36  H    5.577285   9.549747   7.827223   8.459352   9.174705
    37  H    3.136452   9.339861   7.735255   8.159285   8.453399
    38  H    4.327384  10.068544   8.835318   8.476189   9.555716
    39  H    4.334858   9.248100   8.256034   7.623132   8.725798
    40  H    5.460900  10.933214   9.903480   9.271747  10.481118
    41  H    4.330582  11.077755  10.116363   9.592765  10.093999
    42  H    4.326711  11.767638  10.593307  10.279843  10.815460
    43  H    2.175211   8.204575   6.897258   6.825206   7.295108
    44  H    3.190147  11.551059  10.450973  10.355968  10.024954
    45  H    2.159023  10.376934   9.213700   9.486152   8.527845
    46  O    3.649291   7.623833   6.303771   7.255430   5.691741
    47  H    4.044972   8.107292   6.922895   7.845047   5.982483
    48  H    4.524303   7.168336   5.794752   6.963805   5.347954
    49  Ni   2.092966   7.349728   5.956365   6.551317   5.757197
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.880740   0.000000
    28  H    2.836889   4.228733   0.000000
    29  H    4.968075   4.251632   2.562297   0.000000
    30  H    7.700874   6.246879   6.708387   6.422632   0.000000
    31  H    9.384501   7.777492   8.481310   8.108122   1.775913
    32  H    9.145063   7.501914   7.744046   6.996845   1.776246
    33  H    8.709500   6.226428   8.113417   7.490409   2.533983
    34  H   10.001209   7.468885   8.986622   7.986535   3.096789
    35  H    6.768503   3.629450   6.216409   5.386576   3.734097
    36  H    9.718170   7.246354   8.023670   6.408291   3.921238
    37  H    8.837544   6.201876   6.933108   4.770237   5.403104
    38  H    9.225379   7.965545   6.568454   4.385376   7.258316
    39  H    8.130687   7.467096   5.376927   3.380042   7.726616
    40  H    9.888532   9.128282   7.111239   5.134760   8.782109
    41  H    9.565312   8.497575   7.045912   4.812985   9.757672
    42  H   10.504846   8.938048   7.985355   5.560447   9.399880
    43  H    7.222373   5.438074   4.919276   2.467166   6.128002
    44  H    9.914879   7.879935   7.922098   5.499163  10.140095
    45  H    8.805498   6.078048   7.397921   5.181691   9.258473
    46  O    6.711309   2.920924   6.345816   5.113892   6.828319
    47  H    7.007525   3.313795   6.834900   5.656427   7.783152
    48  H    6.578113   2.703653   6.491304   5.571959   6.310235
    49  Ni   6.356491   3.163331   5.210329   3.477186   6.050909
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.771648   0.000000
    33  H    2.509319   3.100458   0.000000
    34  H    2.512851   2.556421   1.758516   0.000000
    35  H    4.821952   4.626750   2.837775   3.917815   0.000000
    36  H    4.231507   2.882721   3.847968   2.787392   4.228780
    37  H    6.318292   4.941667   5.402610   4.939326   4.236799
    38  H    8.387614   6.698974   8.334725   7.861545   7.202550
    39  H    9.104700   7.532207   9.008613   8.849668   7.523157
    40  H    9.955641   8.261203  10.033738   9.591581   8.817637
    41  H   11.076952   9.495309  10.601149  10.364248   8.805109
    42  H   10.506662   8.860649  10.046109   9.548684   8.540679
    43  H    7.521074   6.113522   6.855132   6.842531   5.068181
    44  H   11.380585   9.974974  10.287393  10.121435   8.171458
    45  H   10.503284   9.391712   8.948360   9.075779   6.529060
    46  O    8.040575   7.566696   6.001136   6.809396   3.260719
    47  H    8.987052   8.536935   6.893346   7.713557   4.184411
    48  H    7.450458   7.197990   5.304558   6.312205   2.636813
    49  Ni   7.423949   6.587962   5.831354   6.373785   3.196592
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.564886   0.000000
    38  H    5.250314   3.730728   0.000000
    39  H    6.474426   4.788994   1.782334   0.000000
    40  H    6.991531   5.454427   1.769372   1.769656   0.000000
    41  H    7.821214   5.626107   3.094410   2.534799   2.497337
    42  H    6.858405   4.772711   2.538300   3.093901   2.495502
    43  H    4.667898   2.606261   2.595367   2.651450   3.936966
    44  H    7.783864   5.249654   4.761852   4.734211   5.048440
    45  H    7.261803   4.793236   5.929066   5.912541   6.763857
    46  O    6.284490   4.874887   7.509585   7.505991   8.863001
    47  H    7.185562   5.650406   8.151499   8.065339   9.412677
    48  H    6.229112   5.246153   8.071292   8.110175   9.503266
    49  Ni   5.201694   3.424418   5.630377   5.612428   6.979848
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.761582   0.000000
    43  H    3.811932   3.777333   0.000000
    44  H    2.922292   2.966085   4.219869   0.000000
    45  H    4.978287   4.999972   4.233243   2.564933   0.000000
    46  O    7.928952   7.936504   5.002507   6.465887   4.198323
    47  H    8.250392   8.337631   5.655049   6.547435   4.113776
    48  H    8.773439   8.742336   5.575850   7.468049   5.256920
    49  Ni   6.231551   6.251732   3.093582   5.238164   3.522504
                   46         47         48         49
    46  O    0.000000
    47  H    0.971822   0.000000
    48  H    1.080000   1.712572   0.000000
    49  Ni   1.914623   2.638753   2.564160   0.000000
 Stoichiometry    C15H26N6NiO(2+)
 Framework group  C1[X(C15H26N6NiO)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.660544   -2.778905    1.566106
      2          6           0       -3.760609   -3.569332    0.577220
      3          6           0       -2.421272   -2.917718    0.392131
      4          6           0       -1.914402   -2.155749   -0.647010
      5          7           0       -1.429197   -2.889710    1.385828
      6          6           0       -0.381213   -2.126313    0.944396
      7          7           0       -0.649543   -1.656042   -0.285748
      8          6           0       -3.206453    4.060658    1.791628
      9          6           0       -2.763130    4.246325    0.315247
     10          6           0       -1.609663    3.355198   -0.043795
     11          6           0       -1.550159    2.156093   -0.733570
     12          7           0       -0.297164    3.587033    0.397931
     13          6           0        0.499749    2.552809   -0.015321
     14          7           0       -0.235553    1.659106   -0.696926
     15          6           0        3.872313    0.009264    3.161046
     16          6           0        4.741440   -0.327303    1.927969
     17          6           0        3.925565   -0.394986    0.665745
     18          6           0        2.577180   -0.175302    0.449948
     19          7           0        4.437767   -0.720290   -0.599969
     20          6           0        3.417377   -0.691049   -1.517972
     21          7           0        2.269455   -0.362411   -0.909205
     22          1           0       -5.640258   -3.263026    1.654418
     23          1           0       -4.816479   -1.754171    1.217160
     24          1           0       -4.219364   -2.736891    2.571296
     25          1           0       -4.248065   -3.618822   -0.401919
     26          1           0       -3.644617   -4.604936    0.927272
     27          1           0       -2.367598   -1.961391   -1.610648
     28          1           0       -1.478470   -3.366777    2.277350
     29          1           0        0.521419   -1.961467    1.508640
     30          1           0       -3.502306    3.022176    1.981008
     31          1           0       -4.063144    4.706854    2.015508
     32          1           0       -2.401486    4.319063    2.492213
     33          1           0       -3.600377    4.010233   -0.350342
     34          1           0       -2.506939    5.299612    0.133677
     35          1           0       -2.328288    1.653552   -1.288859
     36          1           0        0.011834    4.399125    0.917551
     37          1           0        1.560062    2.496876    0.167165
     38          1           0        3.381410    0.983948    3.050231
     39          1           0        3.102661   -0.754608    3.326706
     40          1           0        4.496755    0.052310    4.059554
     41          1           0        5.251197   -1.287817    2.091925
     42          1           0        5.531652    0.429966    1.820381
     43          1           0        1.825251    0.105179    1.168193
     44          1           0        5.404667   -0.942760   -0.805863
     45          1           0        3.540923   -0.904897   -2.567655
     46          8           0       -0.565226   -0.307429   -3.206788
     47          1           0       -0.324879   -0.854198   -3.973413
     48          1           0       -1.584849    0.046777   -3.242919
     49         28           0        0.262631   -0.208586   -1.483226
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2019633      0.1601361      0.1221480
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       91 beta electrons
       nuclear repulsion energy      2186.1205946148 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13226 LenP2D=   51946.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.37D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 EnCoef did    13 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 Restarting incremental Fock formation.
 SCF Done:  E(RB3LYP) =  -1159.67401688     A.U. after   28 cycles
            NFock= 28  Conv=0.80D-08     -V/T= 2.0635

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -19.46491 -14.62431 -14.62198 -14.61822 -14.60591
 Alpha  occ. eigenvalues --  -14.60186 -14.59202 -10.50442 -10.50003 -10.49492
 Alpha  occ. eigenvalues --  -10.46814 -10.46410 -10.46235 -10.44467 -10.44443
 Alpha  occ. eigenvalues --  -10.44163 -10.40103 -10.39356 -10.39199 -10.36743
 Alpha  occ. eigenvalues --  -10.35802 -10.35638  -4.31606  -2.94595  -2.93021
 Alpha  occ. eigenvalues --   -2.86699  -1.31162  -1.26810  -1.26450  -1.26082
 Alpha  occ. eigenvalues --   -1.12753  -1.12368  -1.11946  -1.01743  -1.01202
 Alpha  occ. eigenvalues --   -1.00911  -0.94787  -0.94234  -0.94007  -0.86426
 Alpha  occ. eigenvalues --   -0.86362  -0.85924  -0.85493  -0.84251  -0.83807
 Alpha  occ. eigenvalues --   -0.83589  -0.82551  -0.82219  -0.81765  -0.77071
 Alpha  occ. eigenvalues --   -0.76439  -0.76136  -0.74182  -0.69944  -0.69538
 Alpha  occ. eigenvalues --   -0.69306  -0.68442  -0.67854  -0.67441  -0.66972
 Alpha  occ. eigenvalues --   -0.66573  -0.66307  -0.65250  -0.64427  -0.64289
 Alpha  occ. eigenvalues --   -0.64024  -0.63796  -0.62993  -0.62730  -0.61092
 Alpha  occ. eigenvalues --   -0.60272  -0.60060  -0.59535  -0.57273  -0.57022
 Alpha  occ. eigenvalues --   -0.56757  -0.55566  -0.55499  -0.54804  -0.54661
 Alpha  occ. eigenvalues --   -0.54498  -0.53909  -0.53525  -0.53231  -0.52878
 Alpha  occ. eigenvalues --   -0.52371  -0.51109  -0.49078  -0.46785  -0.46228
 Alpha  occ. eigenvalues --   -0.45894
 Alpha virt. eigenvalues --   -0.40260  -0.26818  -0.22980  -0.22809  -0.22200
 Alpha virt. eigenvalues --   -0.19447  -0.18955  -0.18792  -0.18070  -0.17123
 Alpha virt. eigenvalues --   -0.16616  -0.13599  -0.12388  -0.11982  -0.11719
 Alpha virt. eigenvalues --   -0.11062  -0.10220  -0.09028  -0.08309  -0.07926
 Alpha virt. eigenvalues --   -0.07385  -0.06933  -0.05832  -0.05361  -0.05278
 Alpha virt. eigenvalues --   -0.04685  -0.04350  -0.04058  -0.03627  -0.03358
 Alpha virt. eigenvalues --   -0.02698  -0.01742  -0.01483  -0.00716  -0.00212
 Alpha virt. eigenvalues --   -0.00047   0.00488   0.00978   0.01294   0.01504
 Alpha virt. eigenvalues --    0.01988   0.02097   0.02362   0.02590   0.02664
 Alpha virt. eigenvalues --    0.03289   0.04008   0.04155   0.04716   0.04933
 Alpha virt. eigenvalues --    0.05077   0.05727   0.06966   0.07123   0.07816
 Alpha virt. eigenvalues --    0.08881   0.09012   0.09877   0.10404   0.10755
 Alpha virt. eigenvalues --    0.11002   0.11604   0.12260   0.12425   0.12666
 Alpha virt. eigenvalues --    0.13497   0.13651   0.14135   0.14716   0.14869
 Alpha virt. eigenvalues --    0.15103   0.15817   0.15881   0.17009   0.17552
 Alpha virt. eigenvalues --    0.18228   0.19277   0.19798   0.20640   0.22163
 Alpha virt. eigenvalues --    0.22172   0.22913   0.23442   0.24107   0.24694
 Alpha virt. eigenvalues --    0.25019   0.25500   0.25650   0.26587   0.27003
 Alpha virt. eigenvalues --    0.27501   0.28627   0.28866   0.30000   0.30418
 Alpha virt. eigenvalues --    0.31009   0.31572   0.32492   0.32850   0.32997
 Alpha virt. eigenvalues --    0.34272   0.34553   0.35270   0.36759   0.39024
 Alpha virt. eigenvalues --    0.39983   0.40953   0.41805   0.43176   0.45205
 Alpha virt. eigenvalues --    0.45545   0.48875   0.49859   0.51151   0.52531
 Alpha virt. eigenvalues --    0.54307   0.55007   0.56458   0.58261   0.59134
 Alpha virt. eigenvalues --    0.60958   0.61738   0.62985   0.63920   0.64320
 Alpha virt. eigenvalues --    0.65250   0.67347   0.68720   0.69116   0.71190
 Alpha virt. eigenvalues --    0.72902   0.73258   0.74663   0.75710   0.76216
 Alpha virt. eigenvalues --    0.80488   0.82044   0.82938   0.85608   0.86264
 Alpha virt. eigenvalues --    0.87099   0.88862   0.89737   0.92027   0.92604
 Alpha virt. eigenvalues --    0.92874   0.92979   0.93155   0.94314   0.94728
 Alpha virt. eigenvalues --    0.95192   0.95462   0.96228   0.96440   0.97284
 Alpha virt. eigenvalues --    0.97481   0.98076   0.98442   0.99310   0.99721
 Alpha virt. eigenvalues --    1.00025   1.02807   1.05480   1.06850   1.09738
 Alpha virt. eigenvalues --    1.10743   1.12406   1.22541   1.23346   1.27099
 Alpha virt. eigenvalues --    1.30815   1.31684   1.35356   1.36534   1.37948
 Alpha virt. eigenvalues --    1.40593   1.49159   1.53500   1.55474   1.57981
 Alpha virt. eigenvalues --    6.91284
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.312188   0.327528  -0.077891  -0.010724  -0.002171   0.000649
     2  C    0.327528   5.252716   0.326290  -0.045279  -0.040137   0.001987
     3  C   -0.077891   0.326290   4.750409   0.493171   0.371825  -0.076243
     4  C   -0.010724  -0.045279   0.493171   5.413477  -0.052075  -0.217451
     5  N   -0.002171  -0.040137   0.371825  -0.052075   6.498882   0.420396
     6  C    0.000649   0.001987  -0.076243  -0.217451   0.420396   5.147001
     7  N   -0.000386   0.001743  -0.098007   0.354262  -0.085542   0.489120
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000001  -0.000002   0.000000   0.000000
    10  C   -0.000001   0.000001  -0.000003  -0.000009  -0.000001   0.000034
    11  C    0.000000   0.000003  -0.000047  -0.001001  -0.000032   0.000491
    12  N    0.000000   0.000000  -0.000001   0.000000   0.000000   0.000001
    13  C    0.000000   0.000000   0.000021   0.000201   0.000004  -0.000224
    14  N    0.000000   0.000001  -0.000016   0.000906  -0.000004  -0.000297
    15  C    0.000000   0.000000   0.000000   0.000000  -0.000001  -0.000134
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000116
    17  C    0.000000   0.000000  -0.000006   0.000028  -0.000006  -0.001114
    18  C    0.000000  -0.000001  -0.000172   0.000243  -0.000177  -0.000502
    19  N    0.000000   0.000000   0.000000   0.000002   0.000000  -0.000097
    20  C    0.000000   0.000000   0.000003  -0.000047   0.000001   0.000677
    21  N    0.000000   0.000000   0.000066   0.000660   0.000029   0.000068
    22  H    0.373588  -0.026938   0.005640  -0.000071   0.000069  -0.000004
    23  H    0.375297  -0.038146  -0.001933   0.002429  -0.000380  -0.000021
    24  H    0.374191  -0.034580  -0.004804   0.000350   0.002572   0.000137
    25  H   -0.036163   0.377263  -0.030910   0.000273   0.003053   0.000124
    26  H   -0.038863   0.359401  -0.015464   0.002636  -0.005482   0.000523
    27  H    0.000480  -0.002267  -0.008020   0.336348   0.001866   0.005355
    28  H    0.000424  -0.004195  -0.015020   0.008193   0.298991  -0.025267
    29  H   -0.000008  -0.000409  -0.005148   0.007300  -0.022519   0.325230
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000   0.000028   0.000454   0.000001  -0.000013
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000  -0.000003   0.000000  -0.000016
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000010
    39  H    0.000000   0.000000   0.000000   0.000000  -0.000001  -0.000032
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000002
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    43  H    0.000000   0.000000   0.000029  -0.000048   0.000077   0.000880
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
    45  H    0.000000   0.000000   0.000000   0.000001   0.000000  -0.000012
    46  O    0.000000  -0.000004   0.000110  -0.001586   0.000004   0.000221
    47  H    0.000000   0.000000   0.000000   0.000264   0.000000  -0.000003
    48  H    0.000000  -0.000002   0.000058   0.000702   0.000000   0.000004
    49  Ni   0.000298  -0.001963  -0.000945  -0.007369   0.000654  -0.014388
               7          8          9         10         11         12
     1  C   -0.000386   0.000000   0.000000  -0.000001   0.000000   0.000000
     2  C    0.001743   0.000000   0.000000   0.000001   0.000003   0.000000
     3  C   -0.098007   0.000000   0.000001  -0.000003  -0.000047  -0.000001
     4  C    0.354262   0.000000  -0.000002  -0.000009  -0.001001   0.000000
     5  N   -0.085542   0.000000   0.000000  -0.000001  -0.000032   0.000000
     6  C    0.489120   0.000000   0.000000   0.000034   0.000491   0.000001
     7  N    6.466725   0.000001   0.000001  -0.000086   0.000060   0.000001
     8  C    0.000001   5.313220   0.326783  -0.077724  -0.011842  -0.002460
     9  C    0.000001   0.326783   5.255296   0.324284  -0.046918  -0.038731
    10  C   -0.000086  -0.077724   0.324284   4.737399   0.501425   0.374837
    11  C    0.000060  -0.011842  -0.046918   0.501425   5.398546  -0.054707
    12  N    0.000001  -0.002460  -0.038731   0.374837  -0.054707   6.503211
    13  C    0.000377   0.000796   0.001686  -0.078618  -0.216926   0.421031
    14  N   -0.019843  -0.000505   0.001670  -0.100005   0.371903  -0.088024
    15  C    0.000006   0.000000   0.000000   0.000000   0.000001  -0.000002
    16  C   -0.000003   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C   -0.000014   0.000000   0.000000  -0.000009   0.000023  -0.000009
    18  C   -0.001521   0.000001  -0.000001  -0.000244   0.000037  -0.000294
    19  N    0.000024   0.000000   0.000000   0.000000   0.000001   0.000000
    20  C   -0.000159   0.000000   0.000000   0.000001   0.000018  -0.000003
    21  N   -0.001668   0.000000   0.000000   0.000019   0.000914   0.000042
    22  H    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H   -0.000062   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000006   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000210   0.000000   0.000000   0.000000  -0.000001   0.000000
    26  H   -0.000149   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H   -0.016910   0.000000   0.000000  -0.000002  -0.000191   0.000000
    28  H    0.004580   0.000000   0.000000   0.000000   0.000001   0.000000
    29  H   -0.010134   0.000000   0.000000  -0.000003  -0.000007   0.000000
    30  H    0.000000   0.375668  -0.037911  -0.002441   0.002636  -0.000318
    31  H    0.000000   0.373363  -0.026786   0.005718  -0.000051   0.000060
    32  H    0.000000   0.374812  -0.035487  -0.004309   0.000275   0.002512
    33  H    0.000000  -0.035623   0.377157  -0.030420  -0.000377   0.002935
    34  H    0.000000  -0.039170   0.359121  -0.015383   0.003237  -0.005541
    35  H   -0.000081   0.000366  -0.001839  -0.006643   0.335418   0.001875
    36  H    0.000000   0.000209  -0.004038  -0.015095   0.008261   0.298339
    37  H    0.000002  -0.000007  -0.000401  -0.004783   0.006911  -0.023224
    38  H    0.000000   0.000000   0.000000  -0.000001   0.000000  -0.000003
    39  H    0.000003   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H   -0.000366   0.000000   0.000001   0.000057   0.000048   0.000019
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H   -0.000007   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O   -0.005103   0.000000   0.000000  -0.000017  -0.001234   0.000002
    47  H   -0.000290   0.000000   0.000000   0.000002   0.000013   0.000000
    48  H    0.000109   0.000000  -0.000004   0.000067   0.001501  -0.000001
    49  Ni   0.168860   0.000172  -0.001652  -0.000181  -0.003288   0.000283
              13         14         15         16         17         18
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000001   0.000000   0.000000   0.000000  -0.000001
     3  C    0.000021  -0.000016   0.000000   0.000000  -0.000006  -0.000172
     4  C    0.000201   0.000906   0.000000   0.000000   0.000028   0.000243
     5  N    0.000004  -0.000004  -0.000001   0.000000  -0.000006  -0.000177
     6  C   -0.000224  -0.000297  -0.000134   0.000116  -0.001114  -0.000502
     7  N    0.000377  -0.019843   0.000006  -0.000003  -0.000014  -0.001521
     8  C    0.000796  -0.000505   0.000000   0.000000   0.000000   0.000001
     9  C    0.001686   0.001670   0.000000   0.000000   0.000000  -0.000001
    10  C   -0.078618  -0.100005   0.000000   0.000000  -0.000009  -0.000244
    11  C   -0.216926   0.371903   0.000001   0.000000   0.000023   0.000037
    12  N    0.421031  -0.088024  -0.000002   0.000000  -0.000009  -0.000294
    13  C    5.169520   0.478009  -0.000028   0.000145  -0.000782   0.003235
    14  N    0.478009   6.502724  -0.000001  -0.000002   0.000012  -0.002719
    15  C   -0.000028  -0.000001   5.291439   0.332210  -0.069192   0.005998
    16  C    0.000145  -0.000002   0.332210   5.206726   0.341099  -0.073019
    17  C   -0.000782   0.000012  -0.069192   0.341099   4.828147   0.506314
    18  C    0.003235  -0.002719   0.005998  -0.073019   0.506314   5.444951
    19  N   -0.000130   0.000018   0.003570  -0.029009   0.349950  -0.066649
    20  C    0.000477   0.000003  -0.000506   0.002562  -0.092692  -0.197978
    21  N   -0.002962  -0.004864  -0.000357   0.003655  -0.103819   0.338724
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H   -0.000010   0.000002   0.000000   0.000000   0.000000   0.000002
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000020
    29  H   -0.000053   0.000002  -0.000001  -0.000017   0.000607   0.005964
    30  H   -0.000032  -0.000058   0.000000   0.000000   0.000000   0.000000
    31  H   -0.000006   0.000001   0.000000   0.000000   0.000000   0.000000
    32  H    0.000118   0.000007   0.000000   0.000000   0.000000   0.000000
    33  H    0.000129   0.000211   0.000000   0.000000   0.000000   0.000000
    34  H    0.000444  -0.000157   0.000000   0.000000   0.000000   0.000000
    35  H    0.005909  -0.018776   0.000000   0.000000   0.000000  -0.000003
    36  H   -0.025273   0.004934   0.000000   0.000000   0.000000   0.000034
    37  H    0.323540  -0.010128  -0.000067   0.000015   0.000418   0.003685
    38  H    0.000131   0.000002   0.372068  -0.033014  -0.007163   0.006342
    39  H    0.000002   0.000000   0.371857  -0.033324  -0.006583   0.005370
    40  H    0.000000   0.000000   0.368949  -0.023649   0.003934  -0.000286
    41  H    0.000000   0.000000  -0.035929   0.366750  -0.021329   0.000791
    42  H    0.000000   0.000000  -0.036134   0.365962  -0.019985   0.000431
    43  H    0.000955   0.000063   0.001635  -0.002786  -0.024774   0.327491
    44  H    0.000001   0.000000   0.000098  -0.003068  -0.013521   0.009174
    45  H   -0.000017  -0.000009   0.000002  -0.000242  -0.002284   0.004997
    46  O    0.000501  -0.004612   0.000000   0.000000  -0.000027   0.000384
    47  H   -0.000003   0.000218   0.000000   0.000000   0.000001  -0.000014
    48  H    0.000010  -0.000347   0.000000   0.000000   0.000000  -0.000006
    49  Ni  -0.012719   0.151642   0.001242  -0.002261   0.004528  -0.017545
              19         20         21         22         23         24
     1  C    0.000000   0.000000   0.000000   0.373588   0.375297   0.374191
     2  C    0.000000   0.000000   0.000000  -0.026938  -0.038146  -0.034580
     3  C    0.000000   0.000003   0.000066   0.005640  -0.001933  -0.004804
     4  C    0.000002  -0.000047   0.000660  -0.000071   0.002429   0.000350
     5  N    0.000000   0.000001   0.000029   0.000069  -0.000380   0.002572
     6  C   -0.000097   0.000677   0.000068  -0.000004  -0.000021   0.000137
     7  N    0.000024  -0.000159  -0.001668   0.000001  -0.000062   0.000006
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000000   0.000001   0.000019   0.000000   0.000000   0.000000
    11  C    0.000001   0.000018   0.000914   0.000000   0.000000   0.000000
    12  N    0.000000  -0.000003   0.000042   0.000000   0.000000   0.000000
    13  C   -0.000130   0.000477  -0.002962   0.000000   0.000000   0.000000
    14  N    0.000018   0.000003  -0.004864   0.000000   0.000000   0.000000
    15  C    0.003570  -0.000506  -0.000357   0.000000   0.000000   0.000000
    16  C   -0.029009   0.002562   0.003655   0.000000   0.000000   0.000000
    17  C    0.349950  -0.092692  -0.103819   0.000000   0.000000   0.000000
    18  C   -0.066649  -0.197978   0.338724   0.000000   0.000000   0.000000
    19  N    6.478590   0.444832  -0.081874   0.000000   0.000000   0.000000
    20  C    0.444832   5.146842   0.494031   0.000000   0.000000   0.000000
    21  N   -0.081874   0.494031   6.462072   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000   0.434353  -0.017900  -0.017672
    23  H    0.000000   0.000000   0.000000  -0.017900   0.495594  -0.022861
    24  H    0.000000   0.000000   0.000000  -0.017672  -0.022861   0.505087
    25  H    0.000000   0.000000   0.000000  -0.002008  -0.003187   0.002902
    26  H    0.000000   0.000000   0.000000  -0.002141   0.003113  -0.003099
    27  H    0.000000   0.000000   0.000002   0.000001   0.000012   0.000001
    28  H    0.000000   0.000000   0.000000  -0.000024   0.000020   0.000523
    29  H   -0.000004   0.000010  -0.000415   0.000000   0.000000   0.000002
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000  -0.000001   0.000000   0.000000   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H   -0.000010   0.000140   0.000547   0.000000   0.000000   0.000000
    38  H   -0.000006   0.000014   0.000004   0.000000   0.000000   0.000000
    39  H   -0.000012   0.000009  -0.000016   0.000000   0.000000   0.000000
    40  H   -0.000066   0.000005  -0.000004   0.000000   0.000000   0.000000
    41  H   -0.003609   0.000605  -0.000076   0.000000   0.000000   0.000000
    42  H   -0.003542   0.000548  -0.000076   0.000000   0.000000   0.000000
    43  H    0.001831   0.007274  -0.017808   0.000000   0.000000   0.000000
    44  H    0.301246  -0.026867   0.004368   0.000000   0.000000   0.000000
    45  H   -0.019027   0.326326  -0.011223   0.000000   0.000000   0.000000
    46  O    0.000001  -0.000163  -0.004897   0.000000   0.000000   0.000000
    47  H    0.000000  -0.000031   0.000057   0.000000   0.000000   0.000000
    48  H    0.000000  -0.000003   0.000143   0.000000   0.000000   0.000000
    49  Ni   0.000088  -0.016064   0.175517  -0.000052   0.000949   0.000157
              25         26         27         28         29         30
     1  C   -0.036163  -0.038863   0.000480   0.000424  -0.000008   0.000000
     2  C    0.377263   0.359401  -0.002267  -0.004195  -0.000409   0.000000
     3  C   -0.030910  -0.015464  -0.008020  -0.015020  -0.005148   0.000000
     4  C    0.000273   0.002636   0.336348   0.008193   0.007300   0.000000
     5  N    0.003053  -0.005482   0.001866   0.298991  -0.022519   0.000000
     6  C    0.000124   0.000523   0.005355  -0.025267   0.325230   0.000000
     7  N    0.000210  -0.000149  -0.016910   0.004580  -0.010134   0.000000
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.375668
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.037911
    10  C    0.000000   0.000000  -0.000002   0.000000  -0.000003  -0.002441
    11  C   -0.000001   0.000000  -0.000191   0.000001  -0.000007   0.002636
    12  N    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000318
    13  C    0.000000   0.000000  -0.000010   0.000000  -0.000053  -0.000032
    14  N    0.000000   0.000000   0.000002   0.000000   0.000002  -0.000058
    15  C    0.000000   0.000000   0.000000   0.000000  -0.000001   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000  -0.000017   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000607   0.000000
    18  C    0.000000   0.000000   0.000002   0.000020   0.005964   0.000000
    19  N    0.000000   0.000000   0.000000   0.000000  -0.000004   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000   0.000010   0.000000
    21  N    0.000000   0.000000   0.000002   0.000000  -0.000415   0.000000
    22  H   -0.002008  -0.002141   0.000001  -0.000024   0.000000   0.000000
    23  H   -0.003187   0.003113   0.000012   0.000020   0.000000   0.000000
    24  H    0.002902  -0.003099   0.000001   0.000523   0.000002   0.000000
    25  H    0.477908  -0.022523   0.000974   0.000059   0.000001   0.000000
    26  H   -0.022523   0.484931   0.000064   0.000573   0.000000   0.000000
    27  H    0.000974   0.000064   0.424418  -0.000055  -0.000053   0.000000
    28  H    0.000059   0.000573  -0.000055   0.359943   0.000964   0.000000
    29  H    0.000001   0.000000  -0.000053   0.000964   0.415920   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.494772
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.017862
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.022715
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.003170
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.003113
    35  H    0.000000   0.000000  -0.000007   0.000000   0.000000   0.000029
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000019
    37  H    0.000000   0.000000   0.000000   0.000000   0.000002   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000  -0.000005   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000201   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000  -0.000001   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000  -0.000001  -0.000663   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O    0.000000   0.000000   0.000832   0.000000  -0.000001   0.000000
    47  H    0.000000   0.000000  -0.000026   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000346   0.000000   0.000000   0.000000
    49  Ni   0.000632   0.000481   0.002613   0.000912   0.003654   0.000784
              31         32         33         34         35         36
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000   0.000028   0.000000
     4  C    0.000000   0.000000   0.000000   0.000000   0.000454   0.000000
     5  N    0.000000   0.000000   0.000000   0.000000   0.000001   0.000000
     6  C    0.000000   0.000000   0.000000   0.000000  -0.000013   0.000000
     7  N    0.000000   0.000000   0.000000   0.000000  -0.000081   0.000000
     8  C    0.373363   0.374812  -0.035623  -0.039170   0.000366   0.000209
     9  C   -0.026786  -0.035487   0.377157   0.359121  -0.001839  -0.004038
    10  C    0.005718  -0.004309  -0.030420  -0.015383  -0.006643  -0.015095
    11  C   -0.000051   0.000275  -0.000377   0.003237   0.335418   0.008261
    12  N    0.000060   0.002512   0.002935  -0.005541   0.001875   0.298339
    13  C   -0.000006   0.000118   0.000129   0.000444   0.005909  -0.025273
    14  N    0.000001   0.000007   0.000211  -0.000157  -0.018776   0.004934
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  C    0.000000   0.000000   0.000000   0.000000  -0.000003   0.000034
    19  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    21  N    0.000000   0.000000   0.000000   0.000000  -0.000001   0.000000
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000  -0.000007   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H   -0.017862  -0.022715  -0.003170   0.003113   0.000029   0.000019
    31  H    0.435617  -0.017773  -0.002028  -0.002158   0.000001  -0.000021
    32  H   -0.017773   0.504265   0.002916  -0.003099   0.000002   0.000361
    33  H   -0.002028   0.002916   0.477907  -0.023150   0.000861   0.000060
    34  H   -0.002158  -0.003099  -0.023150   0.488374   0.000074   0.000655
    35  H    0.000001   0.000002   0.000861   0.000074   0.436658  -0.000054
    36  H   -0.000021   0.000361   0.000060   0.000655  -0.000054   0.362287
    37  H    0.000000   0.000002   0.000001   0.000000  -0.000061   0.000957
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000   0.000001  -0.000004
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O    0.000000   0.000000   0.000000   0.000000  -0.000090   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000  -0.000002   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000999   0.000000
    49  Ni  -0.000048   0.000161   0.000490   0.000418   0.001322   0.000919
              37         38         39         40         41         42
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  C   -0.000003   0.000000   0.000000   0.000000   0.000000   0.000000
     5  N    0.000000   0.000000  -0.000001   0.000000   0.000000   0.000000
     6  C   -0.000016   0.000010  -0.000032  -0.000001   0.000002  -0.000001
     7  N    0.000002   0.000000   0.000003   0.000000   0.000000   0.000000
     8  C   -0.000007   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C   -0.000401   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C   -0.004783  -0.000001   0.000000   0.000000   0.000000   0.000000
    11  C    0.006911   0.000000   0.000000   0.000000   0.000000   0.000000
    12  N   -0.023224  -0.000003   0.000000   0.000000   0.000000   0.000000
    13  C    0.323540   0.000131   0.000002   0.000000   0.000000   0.000000
    14  N   -0.010128   0.000002   0.000000   0.000000   0.000000   0.000000
    15  C   -0.000067   0.372068   0.371857   0.368949  -0.035929  -0.036134
    16  C    0.000015  -0.033014  -0.033324  -0.023649   0.366750   0.365962
    17  C    0.000418  -0.007163  -0.006583   0.003934  -0.021329  -0.019985
    18  C    0.003685   0.006342   0.005370  -0.000286   0.000791   0.000431
    19  N   -0.000010  -0.000006  -0.000012  -0.000066  -0.003609  -0.003542
    20  C    0.000140   0.000014   0.000009   0.000005   0.000605   0.000548
    21  N    0.000547   0.000004  -0.000016  -0.000004  -0.000076  -0.000076
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000002  -0.000005   0.000201   0.000000  -0.000001   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H   -0.000061   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H    0.000957   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.408176  -0.000019   0.000001   0.000000   0.000000   0.000001
    38  H   -0.000019   0.508781  -0.026405  -0.018409   0.003055  -0.003630
    39  H    0.000001  -0.026405   0.512062  -0.018017  -0.003673   0.003055
    40  H    0.000000  -0.018409  -0.018017   0.436924  -0.001544  -0.001444
    41  H    0.000000   0.003055  -0.003673  -0.001544   0.479967  -0.028527
    42  H    0.000001  -0.003630   0.003055  -0.001444  -0.028527   0.477350
    43  H   -0.001467   0.000033   0.000200   0.000008   0.000095   0.000125
    44  H    0.000000   0.000001   0.000001  -0.000001   0.000290   0.000200
    45  H    0.000003   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O   -0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    49  Ni   0.003663   0.000727   0.000801  -0.000061   0.000267   0.000323
              43         44         45         46         47         48
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000  -0.000004   0.000000  -0.000002
     3  C    0.000029   0.000000   0.000000   0.000110   0.000000   0.000058
     4  C   -0.000048   0.000000   0.000001  -0.001586   0.000264   0.000702
     5  N    0.000077   0.000000   0.000000   0.000004   0.000000   0.000000
     6  C    0.000880   0.000001  -0.000012   0.000221  -0.000003   0.000004
     7  N   -0.000366   0.000000  -0.000007  -0.005103  -0.000290   0.000109
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000001   0.000000   0.000000   0.000000   0.000000  -0.000004
    10  C    0.000057   0.000000   0.000000  -0.000017   0.000002   0.000067
    11  C    0.000048   0.000000   0.000000  -0.001234   0.000013   0.001501
    12  N    0.000019   0.000000   0.000000   0.000002   0.000000  -0.000001
    13  C    0.000955   0.000001  -0.000017   0.000501  -0.000003   0.000010
    14  N    0.000063   0.000000  -0.000009  -0.004612   0.000218  -0.000347
    15  C    0.001635   0.000098   0.000002   0.000000   0.000000   0.000000
    16  C   -0.002786  -0.003068  -0.000242   0.000000   0.000000   0.000000
    17  C   -0.024774  -0.013521  -0.002284  -0.000027   0.000001   0.000000
    18  C    0.327491   0.009174   0.004997   0.000384  -0.000014  -0.000006
    19  N    0.001831   0.301246  -0.019027   0.000001   0.000000   0.000000
    20  C    0.007274  -0.026867   0.326326  -0.000163  -0.000031  -0.000003
    21  N   -0.017808   0.004368  -0.011223  -0.004897   0.000057   0.000143
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000832  -0.000026   0.000346
    28  H   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H   -0.000663   0.000000   0.000000  -0.000001   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000001   0.000000   0.000000  -0.000090  -0.000002   0.000999
    36  H   -0.000004   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H   -0.001467   0.000000   0.000003  -0.000002   0.000000   0.000000
    38  H    0.000033   0.000001   0.000000   0.000000   0.000000   0.000000
    39  H    0.000200   0.000001   0.000000   0.000000   0.000000   0.000000
    40  H    0.000008  -0.000001   0.000000   0.000000   0.000000   0.000000
    41  H    0.000095   0.000290   0.000000   0.000000   0.000000   0.000000
    42  H    0.000125   0.000200   0.000000   0.000000   0.000000   0.000000
    43  H    0.413374  -0.000050  -0.000076   0.000003   0.000000   0.000000
    44  H   -0.000050   0.352218   0.000704   0.000000   0.000000   0.000000
    45  H   -0.000076   0.000704   0.408391   0.000027   0.000002   0.000000
    46  O    0.000003   0.000000   0.000027   8.137072   0.271631   0.244869
    47  H    0.000000   0.000000   0.000002   0.271631   0.276464  -0.015286
    48  H    0.000000   0.000000   0.000000   0.244869  -0.015286   0.313498
    49  Ni  -0.002662   0.000719   0.004549   0.100551  -0.008941  -0.014549
              49
     1  C    0.000298
     2  C   -0.001963
     3  C   -0.000945
     4  C   -0.007369
     5  N    0.000654
     6  C   -0.014388
     7  N    0.168860
     8  C    0.000172
     9  C   -0.001652
    10  C   -0.000181
    11  C   -0.003288
    12  N    0.000283
    13  C   -0.012719
    14  N    0.151642
    15  C    0.001242
    16  C   -0.002261
    17  C    0.004528
    18  C   -0.017545
    19  N    0.000088
    20  C   -0.016064
    21  N    0.175517
    22  H   -0.000052
    23  H    0.000949
    24  H    0.000157
    25  H    0.000632
    26  H    0.000481
    27  H    0.002613
    28  H    0.000912
    29  H    0.003654
    30  H    0.000784
    31  H   -0.000048
    32  H    0.000161
    33  H    0.000490
    34  H    0.000418
    35  H    0.001322
    36  H    0.000919
    37  H    0.003663
    38  H    0.000727
    39  H    0.000801
    40  H   -0.000061
    41  H    0.000267
    42  H    0.000323
    43  H   -0.002662
    44  H    0.000719
    45  H    0.004549
    46  O    0.100551
    47  H   -0.008941
    48  H   -0.014549
    49  Ni  16.790916
 Mulliken charges:
               1
     1  C   -0.598435
     2  C   -0.453013
     3  C    0.386981
     4  C   -0.286235
     5  N   -0.389894
     6  C   -0.057203
     7  N   -0.245759
     8  C   -0.598057
     9  C   -0.452231
    10  C    0.392134
    11  C   -0.295101
    12  N   -0.391827
    13  C   -0.069458
    14  N   -0.261958
    15  C   -0.606722
    16  C   -0.418846
    17  C    0.328250
    18  C   -0.303059
    19  N   -0.376116
    20  C   -0.089862
    21  N   -0.250859
    22  H    0.253161
    23  H    0.207077
    24  H    0.197089
    25  H    0.231392
    26  H    0.235998
    27  H    0.254225
    28  H    0.369360
    29  H    0.279583
    30  H    0.207488
    31  H    0.251973
    32  H    0.197952
    33  H    0.232101
    34  H    0.233221
    35  H    0.243571
    36  H    0.367449
    37  H    0.292122
    38  H    0.197488
    39  H    0.194498
    40  H    0.253662
    41  H    0.242865
    42  H    0.245342
    43  H    0.296507
    44  H    0.374489
    45  H    0.287896
    46  O   -0.738473
    47  H    0.475944
    48  H    0.467892
    49  Ni   0.685395
 Sum of Mulliken charges =   2.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.058892
     2  C    0.014377
     3  C    0.386981
     4  C   -0.032010
     5  N   -0.020534
     6  C    0.222380
     7  N   -0.245759
     8  C    0.059356
     9  C    0.013091
    10  C    0.392134
    11  C   -0.051530
    12  N   -0.024378
    13  C    0.222664
    14  N   -0.261958
    15  C    0.038926
    16  C    0.069361
    17  C    0.328250
    18  C   -0.006551
    19  N   -0.001627
    20  C    0.198034
    21  N   -0.250859
    46  O    0.205364
    49  Ni   0.685395
 Electronic spatial extent (au):  <R**2>=           9943.9376
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              2.1788    Y=             -1.0127    Z=             -2.6216  Tot=              3.5561
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -40.2648   YY=            -72.8614   ZZ=            -87.0929
   XY=             -0.0333   XZ=              3.2547   YZ=              3.4307
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             26.4749   YY=             -6.1217   ZZ=            -20.3532
   XY=             -0.0333   XZ=              3.2547   YZ=              3.4307
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            210.0209  YYY=             97.8008  ZZZ=           -150.2634  XYY=           -114.0349
  XXY=            -76.1127  XXZ=             -9.0296  XZZ=              8.0960  YZZ=            -59.8430
  YYZ=             65.5575  XYZ=             25.4657
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -4199.5375 YYYY=          -3510.6838 ZZZZ=          -1294.8412 XXXY=           -104.3254
 XXXZ=            -53.0938 YYYX=             14.9387 YYYZ=             41.8810 ZZZX=            106.5623
 ZZZY=             81.9812 XXYY=          -1356.9439 XXZZ=          -1049.5379 YYZZ=           -942.6012
 XXYZ=             10.8111 YYXZ=           -137.8347 ZZXY=             11.4264
 N-N= 2.186120594615D+03 E-N=-7.040636736386D+03  KE= 1.090391261730D+03
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13226 LenP2D=   51946.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000410440   -0.000248659    0.000055905
      3        6          -0.001482407   -0.000932216    0.002080751
      4        6          -0.000952654   -0.000310827   -0.001988357
      5        7          -0.000925980    0.005797664   -0.008693619
      6        6           0.005719919   -0.001539483    0.002481170
      7        7           0.001192448    0.002071130   -0.022252025
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.001169044   -0.000108239   -0.000399385
     10        6          -0.001926837    0.003402577    0.001267725
     11        6           0.001399623   -0.001093931   -0.005765434
     12        7          -0.000797711   -0.007979006   -0.002234416
     13        6           0.003998815    0.005177633    0.000793627
     14        7           0.000918186   -0.006349386   -0.015203664
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000099130    0.000159134    0.000896507
     17        6           0.000940355    0.000036933   -0.000373077
     18        6          -0.000866221    0.001024292    0.004169473
     19        7          -0.008452805    0.001319135    0.000776774
     20        6           0.001069683   -0.003601117   -0.009853053
     21        7          -0.022071937    0.006108488    0.023121815
     22        1           0.000915418    0.000267421   -0.000468413
     23        1          -0.000803216    0.001680089   -0.000159001
     24        1          -0.000703584   -0.000071055   -0.000301545
     25        1          -0.000802030   -0.001094291    0.000282744
     26        1           0.000318652    0.000624418   -0.000672938
     27        1           0.001788284   -0.000632562    0.003308443
     28        1           0.000412195   -0.000298593    0.001864029
     29        1           0.000194605   -0.000373896   -0.000897504
     30        1          -0.000387259    0.000100809    0.000471019
     31        1           0.000618002   -0.000416561   -0.000684962
     32        1          -0.000487165    0.000236104    0.000053697
     33        1          -0.000342773    0.000473638    0.000126241
     34        1           0.000454397   -0.000602696   -0.000225578
     35        1          -0.001036624    0.001112955    0.005090266
     36        1           0.000649151    0.001211616    0.001345455
     37        1          -0.000022863    0.000125474   -0.000863340
     38        1           0.000329150    0.000444293    0.000272979
     39        1           0.000221819   -0.000378504    0.000510383
     40        1          -0.000468738   -0.000042242   -0.000417118
     41        1          -0.000190696    0.000200778   -0.000398691
     42        1          -0.000262225   -0.000317737   -0.000311285
     43        1           0.000580555    0.000117375   -0.000077881
     44        1           0.001039832   -0.000188257   -0.001281117
     45        1           0.000758035   -0.000109713   -0.000130848
     46        8          -0.085525026    0.029102252    0.024688785
     47        1          -0.001843926   -0.004258964   -0.004588150
     48        1           0.061943071   -0.021987783   -0.025627528
     49       28           0.044729349   -0.006006888    0.027841626
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.085525026 RMS     0.011381040

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.069361977 RMS     0.005677828
 Search for a local minimum.
 Step number   1 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00719   0.00757
     Eigenvalues ---    0.00816   0.00931   0.01077   0.01204   0.01373
     Eigenvalues ---    0.01438   0.01444   0.01587   0.01684   0.01699
     Eigenvalues ---    0.01839   0.01863   0.01868   0.01906   0.01930
     Eigenvalues ---    0.01938   0.02010   0.02125   0.02135   0.02159
     Eigenvalues ---    0.02276   0.02283   0.02287   0.03221   0.03436
     Eigenvalues ---    0.03904   0.04031   0.04112   0.04739   0.04875
     Eigenvalues ---    0.05315   0.05346   0.05371   0.05382   0.05402
     Eigenvalues ---    0.05491   0.05514   0.05530   0.05550   0.06755
     Eigenvalues ---    0.09280   0.09319   0.09334   0.10579   0.11174
     Eigenvalues ---    0.11559   0.11685   0.12790   0.12816   0.12831
     Eigenvalues ---    0.14412   0.15951   0.15990   0.15993   0.15995
     Eigenvalues ---    0.15995   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.17555   0.19879   0.20712   0.22158
     Eigenvalues ---    0.22711   0.22735   0.22783   0.22941   0.23311
     Eigenvalues ---    0.23555   0.23700   0.23874   0.24731   0.24863
     Eigenvalues ---    0.24963   0.27343   0.27426   0.28007   0.31819
     Eigenvalues ---    0.31975   0.32103   0.33709   0.33716   0.33759
     Eigenvalues ---    0.33782   0.33843   0.33906   0.34021   0.34023
     Eigenvalues ---    0.34088   0.34097   0.34108   0.34205   0.34237
     Eigenvalues ---    0.34254   0.34390   0.35697   0.35994   0.35996
     Eigenvalues ---    0.36195   0.36316   0.36339   0.36358   0.39349
     Eigenvalues ---    0.39818   0.40177   0.42775   0.42803   0.43016
     Eigenvalues ---    0.45256   0.45414   0.45424   0.45571   0.45583
     Eigenvalues ---    0.45612   0.49452   0.49584   0.49722   0.53006
     Eigenvalues ---    0.54231   0.54400   0.549701000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-3.59506443D-02 EMin= 2.30000000D-03
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.814
 Iteration  1 RMS(Cart)=  0.08363376 RMS(Int)=  0.00097390
 Iteration  2 RMS(Cart)=  0.00260268 RMS(Int)=  0.00018306
 Iteration  3 RMS(Cart)=  0.00000018 RMS(Int)=  0.00018306
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523  -0.00019   0.00000   0.00000   0.00000  -6.39523
    Y1       -5.00424  -0.00009   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251  -0.00157   0.00000   0.00000   0.00000   5.81251
    X8       -3.86641  -0.00062   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95290   0.00255   0.00000   0.00000   0.00000   7.95290
    Z8        5.10348  -0.00120   0.00000   0.00000   0.00000   5.10348
   X15        9.87685  -0.00083   0.00000   0.00000   0.00000   9.87685
   Y15        0.52825  -0.00060   0.00000   0.00000   0.00000   0.52825
   Z15        4.60240   0.00040   0.00000   0.00000   0.00000   4.60240
    R1        2.93520   0.00168   0.00000   0.00329   0.00332   2.93852
    R2        2.07183  -0.00103   0.00000  -0.00223  -0.00230   2.06952
    R3        2.06677   0.00179   0.00000   0.00383   0.00384   2.07062
    R4        2.07596  -0.00067   0.00000  -0.00147  -0.00142   2.07454
    R5        2.83628   0.00063   0.00000   0.00274   0.00281   2.83909
    R6        2.06903   0.00040   0.00000   0.00086   0.00086   2.06989
    R7        2.07738  -0.00073   0.00000  -0.00159  -0.00159   2.07579
    R8        2.61666  -0.00095   0.00000  -0.00060  -0.00061   2.61605
    R9        2.65399  -0.00026   0.00000  -0.00083  -0.00079   2.65320
   R10        2.65914   0.00033   0.00000   0.00179   0.00181   2.66095
   R11        2.04559  -0.00375   0.00000  -0.00776  -0.00776   2.03783
   R12        2.58824  -0.00323   0.00000  -0.00499  -0.00493   2.58331
   R13        1.91304   0.00185   0.00000   0.00306   0.00306   1.91610
   R14        2.53984  -0.00105   0.00000  -0.00121  -0.00121   2.53863
   R15        2.03555  -0.00015   0.00000  -0.00031  -0.00031   2.03524
   R16        3.94638  -0.02099   0.00000  -0.10956  -0.10951   3.83687
   R17        2.93407   0.00125   0.00000   0.00296   0.00296   2.93703
   R18        2.07168   0.00011   0.00000   0.00023   0.00025   2.07192
   R19        2.07148  -0.00094   0.00000  -0.00204  -0.00206   2.06942
   R20        2.07489  -0.00033   0.00000  -0.00073  -0.00071   2.07417
   R21        2.83680  -0.00101   0.00000   0.00112   0.00114   2.83794
   R22        2.06986   0.00014   0.00000   0.00030   0.00030   2.07016
   R23        2.07699  -0.00044   0.00000  -0.00096  -0.00096   2.07603
   R24        2.61656  -0.00156   0.00000  -0.00106  -0.00102   2.61554
   R25        2.65338   0.00071   0.00000   0.00102   0.00102   2.65440
   R26        2.65675   0.00019   0.00000   0.00222   0.00227   2.65902
   R27        2.04088  -0.00126   0.00000  -0.00259  -0.00259   2.03830
   R28        2.58794  -0.00237   0.00000  -0.00297  -0.00300   2.58493
   R29        1.91318   0.00179   0.00000   0.00297   0.00297   1.91615
   R30        2.53812   0.00245   0.00000   0.00379   0.00377   2.54189
   R31        2.03590   0.00004   0.00000   0.00008   0.00008   2.03598
   R32        3.94348  -0.01286   0.00000  -0.06110  -0.06108   3.88240
   R33        2.92092  -0.00020   0.00000  -0.00183  -0.00189   2.91903
   R34        2.07291   0.00023   0.00000   0.00050   0.00053   2.07344
   R35        2.07294   0.00030   0.00000   0.00065   0.00071   2.07365
   R36        2.06931  -0.00063   0.00000  -0.00135  -0.00142   2.06790
   R37        2.84304   0.00057   0.00000   0.00275   0.00281   2.84586
   R38        2.07812  -0.00029   0.00000  -0.00064  -0.00064   2.07748
   R39        2.07824  -0.00030   0.00000  -0.00066  -0.00066   2.07758
   R40        2.61368   0.00097   0.00000   0.00464   0.00477   2.61845
   R41        2.65250   0.00164   0.00000   0.00126   0.00123   2.65372
   R42        2.65707   0.00242   0.00000   0.00701   0.00710   2.66417
   R43        2.03525  -0.00033   0.00000  -0.00068  -0.00068   2.03457
   R44        2.59435  -0.00543   0.00000  -0.01037  -0.01043   2.58392
   R45        1.91486   0.00150   0.00000   0.00249   0.00249   1.91735
   R46        2.53274   0.00261   0.00000   0.00339   0.00337   2.53612
   R47        2.03778   0.00006   0.00000   0.00012   0.00012   2.03790
   R48        3.95513  -0.02613   0.00000  -0.13714  -0.13706   3.81807
   R49        1.83648   0.00610   0.00000   0.00878   0.00878   1.84526
   R50        2.04090  -0.06936   0.00000  -0.14269  -0.14268   1.89822
   R51        3.61811   0.02019   0.00000   0.07777   0.07777   3.69588
    A1        1.92231  -0.00064   0.00000  -0.00329  -0.00326   1.91905
    A2        1.93508   0.00076   0.00000   0.00358   0.00356   1.93865
    A3        1.94909   0.00041   0.00000   0.00195   0.00191   1.95100
    A4        1.88812  -0.00017   0.00000  -0.00116  -0.00112   1.88700
    A5        1.87765  -0.00007   0.00000  -0.00108  -0.00105   1.87659
    A6        1.88953  -0.00033   0.00000  -0.00019  -0.00023   1.88930
    A7        1.95477  -0.00104   0.00000   0.00245   0.00260   1.95737
    A8        1.91177  -0.00040   0.00000  -0.00164  -0.00172   1.91005
    A9        1.91538   0.00114   0.00000   0.00161   0.00157   1.91695
   A10        1.88245   0.00127   0.00000   0.00583   0.00578   1.88823
   A11        1.93275  -0.00046   0.00000  -0.00534  -0.00538   1.92737
   A12        1.86415  -0.00049   0.00000  -0.00309  -0.00307   1.86108
   A13        2.28910   0.00131   0.00000   0.00511   0.00506   2.29416
   A14        2.15527   0.00074   0.00000   0.00189   0.00197   2.15724
   A15        1.83530  -0.00209   0.00000  -0.00705  -0.00708   1.82821
   A16        1.90900  -0.00095   0.00000  -0.00102  -0.00104   1.90796
   A17        2.23143  -0.00014   0.00000  -0.00201  -0.00208   2.22935
   A18        2.14256   0.00114   0.00000   0.00340   0.00332   2.14588
   A19        1.90030   0.00404   0.00000   0.01220   0.01221   1.91250
   A20        2.18869  -0.00177   0.00000  -0.00504  -0.00504   2.18365
   A21        2.19412  -0.00227   0.00000  -0.00715  -0.00715   2.18697
   A22        1.91479  -0.00346   0.00000  -0.01048  -0.01053   1.90426
   A23        2.16234   0.00236   0.00000   0.00788   0.00787   2.17021
   A24        2.20581   0.00114   0.00000   0.00288   0.00286   2.20867
   A25        1.86521   0.00243   0.00000   0.00603   0.00596   1.87117
   A26        2.08466   0.00342   0.00000   0.01162   0.01146   2.09613
   A27        2.31875  -0.00616   0.00000  -0.01982  -0.01966   2.29909
   A28        1.93328   0.00081   0.00000   0.00393   0.00392   1.93720
   A29        1.92502  -0.00083   0.00000  -0.00435  -0.00434   1.92068
   A30        1.94900   0.00031   0.00000   0.00160   0.00159   1.95059
   A31        1.88833  -0.00014   0.00000  -0.00119  -0.00118   1.88715
   A32        1.88658  -0.00017   0.00000   0.00095   0.00092   1.88750
   A33        1.87959   0.00000   0.00000  -0.00106  -0.00105   1.87854
   A34        1.95609  -0.00266   0.00000   0.00247   0.00254   1.95863
   A35        1.91112  -0.00019   0.00000  -0.00357  -0.00359   1.90753
   A36        1.91584   0.00181   0.00000   0.00321   0.00320   1.91903
   A37        1.89025   0.00138   0.00000   0.00224   0.00222   1.89247
   A38        1.92865   0.00016   0.00000  -0.00407  -0.00409   1.92456
   A39        1.85912  -0.00040   0.00000  -0.00048  -0.00047   1.85865
   A40        2.29997  -0.00184   0.00000  -0.00297  -0.00302   2.29695
   A41        2.14717   0.00275   0.00000   0.00815   0.00813   2.15531
   A42        1.83334  -0.00100   0.00000  -0.00579  -0.00575   1.82759
   A43        1.91064   0.00000   0.00000   0.00221   0.00207   1.91271
   A44        2.24997  -0.00320   0.00000  -0.01383  -0.01416   2.23581
   A45        2.12072   0.00346   0.00000   0.01401   0.01371   2.13443
   A46        1.90109   0.00264   0.00000   0.00871   0.00870   1.90979
   A47        2.18855  -0.00143   0.00000  -0.00480  -0.00480   2.18375
   A48        2.19327  -0.00118   0.00000  -0.00384  -0.00384   2.18942
   A49        1.91460  -0.00262   0.00000  -0.00663  -0.00668   1.90792
   A50        2.16615   0.00165   0.00000   0.00475   0.00473   2.17088
   A51        2.20212   0.00101   0.00000   0.00222   0.00220   2.20432
   A52        1.86494   0.00093   0.00000   0.00122   0.00123   1.86617
   A53        2.12916  -0.00227   0.00000  -0.00466  -0.00472   2.12443
   A54        2.28637   0.00119   0.00000   0.00233   0.00227   2.28865
   A55        1.94392   0.00028   0.00000   0.00160   0.00159   1.94551
   A56        1.94267   0.00033   0.00000   0.00183   0.00181   1.94448
   A57        1.92037  -0.00026   0.00000  -0.00197  -0.00191   1.91845
   A58        1.89654   0.00009   0.00000   0.00201   0.00194   1.89848
   A59        1.87881  -0.00023   0.00000  -0.00181  -0.00178   1.87702
   A60        1.87922  -0.00025   0.00000  -0.00186  -0.00186   1.87737
   A61        1.95429   0.00280   0.00000   0.01556   0.01575   1.97004
   A62        1.90911  -0.00019   0.00000  -0.00114  -0.00118   1.90793
   A63        1.90936  -0.00083   0.00000  -0.00286  -0.00292   1.90644
   A64        1.91471  -0.00109   0.00000  -0.00508  -0.00516   1.90955
   A65        1.91618  -0.00112   0.00000  -0.00605  -0.00611   1.91007
   A66        1.85766   0.00030   0.00000  -0.00130  -0.00131   1.85635
   A67        2.28160   0.00222   0.00000   0.01330   0.01349   2.29509
   A68        2.17618  -0.00255   0.00000  -0.01437  -0.01457   2.16161
   A69        1.82541   0.00033   0.00000   0.00108   0.00108   1.82649
   A70        1.92095  -0.00449   0.00000  -0.01322  -0.01327   1.90768
   A71        2.23693   0.00178   0.00000   0.00467   0.00467   2.24161
   A72        2.12528   0.00270   0.00000   0.00851   0.00852   2.13379
   A73        1.90372   0.00388   0.00000   0.01083   0.01085   1.91458
   A74        2.19236  -0.00130   0.00000  -0.00275  -0.00277   2.18959
   A75        2.18710  -0.00258   0.00000  -0.00808  -0.00809   2.17901
   A76        1.91568  -0.00399   0.00000  -0.01181  -0.01178   1.90390
   A77        2.16702   0.00120   0.00000   0.00263   0.00261   2.16962
   A78        2.20049   0.00278   0.00000   0.00919   0.00916   2.20965
   A79        1.85901   0.00426   0.00000   0.01313   0.01310   1.87211
   A80        2.05464   0.00998   0.00000   0.03885   0.03917   2.09381
   A81        2.36697  -0.01421   0.00000  -0.05162  -0.05191   2.31506
   A82        1.97319  -0.00936   0.00000  -0.03680  -0.03703   1.93616
   A83        2.25524  -0.00591   0.00000  -0.02261  -0.02282   2.23242
   A84        2.00578   0.01643   0.00000   0.07031   0.07009   2.07587
   A85        1.87549   0.01226   0.00000   0.06956   0.06921   1.94470
   A86        1.78300  -0.00550   0.00000  -0.02312  -0.02240   1.76059
   A87        1.86664  -0.00827   0.00000  -0.03874  -0.03776   1.82888
   A88        1.76333  -0.00594   0.00000  -0.01481  -0.01401   1.74931
   A89        1.85686  -0.00769   0.00000  -0.04496  -0.04400   1.81286
   A90        2.28854   0.01720   0.00000   0.06748   0.06702   2.35556
    D1        3.11067   0.00043   0.00000   0.00446   0.00446   3.11513
    D2        1.02287  -0.00023   0.00000  -0.00331  -0.00331   1.01956
    D3       -1.01843  -0.00007   0.00000   0.00046   0.00049  -1.01794
    D4        1.02143   0.00057   0.00000   0.00575   0.00570   1.02713
    D5       -1.06637  -0.00009   0.00000  -0.00202  -0.00208  -1.06844
    D6       -3.10767   0.00008   0.00000   0.00175   0.00173  -3.10594
    D7       -1.08738   0.00018   0.00000   0.00218   0.00221  -1.08517
    D8        3.10801  -0.00048   0.00000  -0.00558  -0.00557   3.10244
    D9        1.06670  -0.00032   0.00000  -0.00181  -0.00176   1.06494
   D10       -1.80692   0.00098   0.00000   0.00319   0.00321  -1.80371
   D11        1.23059   0.00029   0.00000   0.00210   0.00211   1.23270
   D12        0.29798   0.00069   0.00000   0.00650   0.00653   0.30451
   D13       -2.94769   0.00000   0.00000   0.00540   0.00543  -2.94226
   D14        2.33199   0.00059   0.00000   0.00325   0.00324   2.33523
   D15       -0.91368  -0.00010   0.00000   0.00216   0.00214  -0.91154
   D16        3.03554  -0.00199   0.00000  -0.01115  -0.01107   3.02447
   D17       -0.12740   0.00067   0.00000   0.00828   0.00832  -0.11908
   D18       -0.01617  -0.00149   0.00000  -0.01049  -0.01041  -0.02658
   D19        3.10408   0.00117   0.00000   0.00893   0.00898   3.11306
   D20       -3.05221   0.00091   0.00000   0.00033   0.00027  -3.05194
   D21        0.10184   0.00039   0.00000  -0.00024  -0.00026   0.10159
   D22        0.00825   0.00051   0.00000  -0.00001  -0.00006   0.00819
   D23       -3.12088   0.00000   0.00000  -0.00057  -0.00059  -3.12147
   D24        0.01836   0.00201   0.00000   0.01749   0.01751   0.03587
   D25       -2.96356   0.00439   0.00000   0.03146   0.03161  -2.93196
   D26       -3.10319  -0.00047   0.00000  -0.00067  -0.00068  -3.10387
   D27        0.19807   0.00191   0.00000   0.01330   0.01341   0.21148
   D28        0.00304   0.00073   0.00000   0.01106   0.01105   0.01410
   D29       -3.11624  -0.00058   0.00000  -0.00159  -0.00155  -3.11779
   D30        3.13212   0.00125   0.00000   0.01165   0.01160  -3.13946
   D31        0.01284  -0.00006   0.00000  -0.00100  -0.00100   0.01184
   D32       -0.01294  -0.00166   0.00000  -0.01731  -0.01725  -0.03020
   D33        2.93864  -0.00303   0.00000  -0.02920  -0.02903   2.90961
   D34        3.10564  -0.00029   0.00000  -0.00419  -0.00422   3.10142
   D35       -0.22596  -0.00166   0.00000  -0.01608  -0.01600  -0.24196
   D36        1.63405  -0.00355   0.00000  -0.04381  -0.04399   1.59006
   D37       -2.80189  -0.00835   0.00000  -0.04720  -0.04745  -2.84934
   D38       -0.35382   0.00346   0.00000  -0.00644  -0.00581  -0.35963
   D39       -1.29847  -0.00178   0.00000  -0.02969  -0.02993  -1.32840
   D40        0.54877  -0.00658   0.00000  -0.03308  -0.03338   0.51539
   D41        2.99684   0.00523   0.00000   0.00769   0.00826   3.00510
   D42       -1.02887  -0.00034   0.00000  -0.00349  -0.00348  -1.03235
   D43        1.06913  -0.00044   0.00000  -0.00150  -0.00148   1.06765
   D44        3.10424   0.00001   0.00000  -0.00230  -0.00230   3.10194
   D45       -3.11897  -0.00014   0.00000  -0.00172  -0.00171  -3.12068
   D46       -1.02097  -0.00025   0.00000   0.00028   0.00029  -1.02068
   D47        1.01414   0.00021   0.00000  -0.00052  -0.00053   1.01361
   D48        1.07489   0.00021   0.00000   0.00148   0.00147   1.07636
   D49       -3.11030   0.00011   0.00000   0.00348   0.00348  -3.10682
   D50       -1.07519   0.00056   0.00000   0.00268   0.00266  -1.07253
   D51        1.76300  -0.00195   0.00000  -0.01483  -0.01479   1.74821
   D52       -1.28731  -0.00048   0.00000  -0.00431  -0.00433  -1.29164
   D53       -0.34711  -0.00097   0.00000  -0.01342  -0.01340  -0.36050
   D54        2.88577   0.00050   0.00000  -0.00290  -0.00294   2.88283
   D55       -2.37735  -0.00138   0.00000  -0.01188  -0.01185  -2.38920
   D56        0.85553   0.00008   0.00000  -0.00136  -0.00139   0.85414
   D57       -3.04827   0.00293   0.00000   0.01666   0.01654  -3.03173
   D58        0.15897  -0.00184   0.00000  -0.02628  -0.02601   0.13296
   D59        0.01410   0.00182   0.00000   0.00808   0.00807   0.02217
   D60       -3.06184  -0.00295   0.00000  -0.03486  -0.03448  -3.09632
   D61        3.06591  -0.00192   0.00000  -0.00648  -0.00637   3.05953
   D62       -0.10004  -0.00092   0.00000  -0.00359  -0.00355  -0.10360
   D63       -0.00524  -0.00069   0.00000   0.00171   0.00178  -0.00346
   D64        3.11200   0.00030   0.00000   0.00459   0.00460   3.11660
   D65       -0.01799  -0.00233   0.00000  -0.01511  -0.01518  -0.03317
   D66        3.05258  -0.00421   0.00000  -0.02945  -0.02950   3.02308
   D67        3.06370   0.00174   0.00000   0.02288   0.02322   3.08692
   D68       -0.14892  -0.00014   0.00000   0.00855   0.00891  -0.14002
   D69       -0.00594  -0.00074   0.00000  -0.01134  -0.01141  -0.01734
   D70        3.10993   0.00101   0.00000   0.00239   0.00238   3.11231
   D71       -3.12309  -0.00173   0.00000  -0.01421  -0.01422  -3.13731
   D72       -0.00722   0.00002   0.00000  -0.00049  -0.00044  -0.00766
   D73        0.01448   0.00185   0.00000   0.01601   0.01603   0.03052
   D74       -3.04727   0.00416   0.00000   0.03252   0.03261  -3.01466
   D75       -3.10073   0.00004   0.00000   0.00189   0.00188  -3.09885
   D76        0.12070   0.00235   0.00000   0.01840   0.01845   0.13916
   D77       -1.18104   0.00428   0.00000   0.04239   0.04283  -1.13821
   D78       -3.04215   0.00892   0.00000   0.05262   0.05274  -2.98940
   D79        0.81338  -0.00319   0.00000   0.00881   0.00822   0.82160
   D80        1.87043   0.00182   0.00000   0.02404   0.02447   1.89490
   D81        0.00933   0.00646   0.00000   0.03427   0.03438   0.04371
   D82       -2.41833  -0.00565   0.00000  -0.00954  -0.01014  -2.42847
   D83       -1.05774  -0.00011   0.00000  -0.00156  -0.00149  -1.05924
   D84        3.09912  -0.00045   0.00000  -0.00467  -0.00465   3.09447
   D85        1.07062  -0.00024   0.00000  -0.00084  -0.00077   1.06985
   D86        1.06172   0.00044   0.00000   0.00340   0.00338   1.06510
   D87       -1.06460   0.00009   0.00000   0.00029   0.00022  -1.06438
   D88       -3.09310   0.00031   0.00000   0.00412   0.00410  -3.08900
   D89       -3.13974   0.00017   0.00000   0.00097   0.00097  -3.13877
   D90        1.01713  -0.00018   0.00000  -0.00215  -0.00219   1.01493
   D91       -1.01138   0.00004   0.00000   0.00168   0.00169  -1.00969
   D92        0.03260  -0.00047   0.00000  -0.00194  -0.00194   0.03065
   D93       -3.10652  -0.00072   0.00000  -0.00449  -0.00454  -3.11106
   D94        2.15570   0.00040   0.00000   0.00350   0.00352   2.15922
   D95       -0.98341   0.00015   0.00000   0.00095   0.00092  -0.98249
   D96       -2.09186  -0.00053   0.00000  -0.00455  -0.00453  -2.09639
   D97        1.05221  -0.00077   0.00000  -0.00710  -0.00713   1.04508
   D98       -3.13790  -0.00100   0.00000  -0.00756  -0.00756   3.13772
   D99        0.01065  -0.00013   0.00000   0.00063   0.00067   0.01132
   D100       0.00159  -0.00080   0.00000  -0.00541  -0.00536  -0.00377
   D101      -3.13305   0.00008   0.00000   0.00277   0.00287  -3.13017
   D102       3.13849   0.00076   0.00000   0.00512   0.00516  -3.13954
   D103      -0.00168   0.00011   0.00000   0.00037   0.00038  -0.00130
   D104      -0.00117   0.00056   0.00000   0.00311   0.00313   0.00196
   D105      -3.14134  -0.00008   0.00000  -0.00165  -0.00165   3.14020
   D106      -0.00144   0.00074   0.00000   0.00577   0.00574   0.00430
   D107       3.07509   0.00047   0.00000   0.00790   0.00820   3.08328
   D108       3.13372  -0.00007   0.00000  -0.00181  -0.00190   3.13182
   D109      -0.07294  -0.00035   0.00000   0.00032   0.00056  -0.07238
   D110       0.00032  -0.00012   0.00000   0.00038   0.00035   0.00067
   D111      -3.14001  -0.00073   0.00000  -0.00517  -0.00514   3.13803
   D112       3.14049   0.00052   0.00000   0.00513   0.00510  -3.13759
   D113       0.00016  -0.00009   0.00000  -0.00043  -0.00039  -0.00023
   D114       0.00067  -0.00037   0.00000  -0.00368  -0.00366  -0.00300
   D115      -3.05854  -0.00165   0.00000  -0.01242  -0.01229  -3.07083
   D116       3.14097   0.00025   0.00000   0.00200   0.00198  -3.14024
   D117       0.08176  -0.00103   0.00000  -0.00674  -0.00665   0.07511
   D118      -1.00429  -0.00617   0.00000  -0.04126  -0.04129  -1.04558
   D119       0.92906   0.00347   0.00000   0.02149   0.02147   0.95053
   D120       3.08444  -0.00153   0.00000  -0.01112  -0.01103   3.07341
   D121       2.04806  -0.00513   0.00000  -0.03326  -0.03336   2.01470
   D122      -2.30178   0.00450   0.00000   0.02948   0.02940  -2.27238
   D123      -0.14640  -0.00049   0.00000  -0.00312  -0.00310  -0.14950
   D124      -1.55201   0.00316   0.00000   0.02108   0.02176  -1.53025
   D125       2.73072  -0.00342   0.00000  -0.01938  -0.02015   2.71057
   D126       0.61124   0.00018   0.00000  -0.00099  -0.00095   0.61029
   D127       1.23148   0.00611   0.00000   0.05529   0.05599   1.28748
   D128      -0.76897  -0.00046   0.00000   0.01482   0.01408  -0.75489
   D129      -2.88846   0.00314   0.00000   0.03321   0.03328  -2.85517
         Item               Value     Threshold  Converged?
 Maximum Force            0.069362     0.000450     NO 
 RMS     Force            0.005768     0.000300     NO 
 Maximum Displacement     0.388406     0.001800     NO 
 RMS     Displacement     0.082929     0.001200     NO 
 Predicted change in Energy=-1.959346D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384208   -2.648130    3.075850
      2          6           0       -2.782196   -3.460273    1.894316
      3          6           0       -1.545325   -2.815643    1.335969
      4          6           0       -1.338085   -2.074297    0.185362
      5          7           0       -0.318273   -2.769510    2.016757
      6          6           0        0.574652   -2.021386    1.301381
      7          7           0       -0.025989   -1.563263    0.190506
      8          6           0       -2.046017    4.208496    2.700645
      9          6           0       -2.014690    4.346813    1.152918
     10          6           0       -0.975333    3.463423    0.524684
     11          6           0       -1.072507    2.235147   -0.105859
     12          7           0        0.403173    3.727019    0.581861
     13          6           0        1.088618    2.690278    0.010500
     14          7           0        0.216184    1.751277   -0.397498
     15          6           0        5.226603    0.279537    2.435484
     16          6           0        5.685354   -0.108998    1.012585
     17          6           0        4.541555   -0.224184    0.039763
     18          6           0        3.180649   -0.013923    0.193670
     19          7           0        4.693165   -0.599083   -1.305040
     20          6           0        3.472693   -0.607631   -1.921504
     21          7           0        2.530402   -0.252765   -1.034221
     22          1           0       -4.296708   -3.134257    3.436916
     23          1           0       -3.641371   -1.629847    2.763475
     24          1           0       -2.687706   -2.582615    3.921870
     25          1           0       -3.521507   -3.535530    1.089625
     26          1           0       -2.565999   -4.486928    2.219669
     27          1           0       -2.036118   -1.890149   -0.615714
     28          1           0       -0.122766   -3.230523    2.898434
     29          1           0        1.595974   -1.848287    1.596130
     30          1           0       -2.257245    3.174650    2.998423
     31          1           0       -2.828521    4.850210    3.119111
     32          1           0       -1.092677    4.507181    3.155250
     33          1           0       -2.994001    4.073346    0.745192
     34          1           0       -1.842304    5.395234    0.873647
     35          1           0       -1.965901    1.695204   -0.377395
     36          1           0        0.821107    4.565889    0.968890
     37          1           0        2.160020    2.655407   -0.097499
     38          1           0        4.721582    1.253595    2.442651
     39          1           0        4.548406   -0.473022    2.857188
     40          1           0        6.093174    0.352347    3.099719
     41          1           0        6.227719   -1.064371    1.053550
     42          1           0        6.403047    0.639107    0.646582
     43          1           0        2.646887    0.296125    1.075793
     44          1           0        5.572534   -0.827045   -1.756920
     45          1           0        3.317282   -0.858977   -2.958634
     46          8           0       -0.796171   -0.281903   -2.591481
     47          1           0       -0.761653   -0.859073   -3.378358
     48          1           0       -1.728745    0.057362   -2.435870
     49         28           0        0.516545   -0.137099   -1.148961
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554997   0.000000
     3  C    2.537073   1.502381   0.000000
     4  C    3.587593   2.631902   1.384354   0.000000
     5  N    3.245977   2.561847   1.404014   2.208471   0.000000
     6  C    4.383392   3.700053   2.264143   2.215143   1.367029
     7  N    4.558485   3.754769   2.277921   1.408112   2.208089
     8  C    6.996060   7.746105   7.172974   6.804505   7.221175
     9  C    7.382580   7.879678   7.180152   6.528752   7.366553
    10  C    7.047142   7.285479   6.356865   5.559952   6.442629
    11  C    6.270058   6.273878   5.273793   4.327429   5.488256
    12  N    7.823475   7.970337   6.868169   6.069963   6.692108
    13  C    7.609281   7.507413   6.245774   5.349826   5.984455
    14  N    6.661963   6.434512   5.192742   4.170191   5.152842
    15  C    9.117421   8.855501   7.526491   7.327940   6.341740
    16  C    9.641639   9.149202   7.727433   7.339986   6.643058
    17  C    8.826724   8.218817   6.741358   6.165572   5.831391
    18  C    7.638283   7.094015   5.611534   4.966303   4.812418
    19  N    9.414603   8.619936   7.127890   6.385416   6.392151
    20  C    8.726642   7.862676   6.377064   5.452850   5.878354
    21  N    7.590328   6.862079   5.366348   4.446409   4.874159
    22  H    1.095145   2.186241   3.476435   4.522120   4.240028
    23  H    1.095724   2.200926   2.799517   3.485588   3.591573
    24  H    1.097797   2.211377   2.836586   4.005166   3.046079
    25  H    2.179775   1.095341   2.117597   2.778529   3.421559
    26  H    2.187165   1.098462   2.148464   3.386291   2.836012
    27  H    4.002440   3.053223   2.215058   1.078371   3.264072
    28  H    3.317780   2.851948   2.153392   3.189768   1.013958
    29  H    5.256571   4.675017   3.297153   3.263441   2.165623
    30  H    5.931342   6.746616   6.257331   6.025745   6.329007
    31  H    7.519027   8.400381   7.974427   7.666621   8.097942
    32  H    7.513714   8.241647   7.558996   7.224701   7.405815
    33  H    7.124779   7.623698   7.064407   6.391321   7.456613
    34  H    8.480736   8.963546   8.229243   7.518102   8.384058
    35  H    5.727219   5.692622   4.843576   3.862639   5.327317
    36  H    8.611970   8.846439   7.760268   7.026243   7.496953
    37  H    8.302777   8.111372   6.761419   5.889554   6.327854
    38  H    9.018217   8.878508   7.553646   7.272536   6.462732
    39  H    8.228321   7.974241   6.703397   6.659843   5.446535
    40  H    9.941037   9.734540   8.455391   8.343002   7.212868
    41  H    9.949228   9.360865   7.972887   7.682128   6.832663
    42  H   10.606490  10.135603   8.694088   8.215863   7.659778
    43  H    7.003069   6.652477   5.227373   4.721416   4.367575
    44  H   10.339015   9.490359   8.011516   7.285928   7.260538
    45  H    9.193804   8.217146   6.776216   5.747535   6.451504
    46  O    6.664504   5.845401   4.733491   3.349210   5.258558
    47  H    7.192727   6.216906   5.164028   3.809087   5.740524
    48  H    6.359191   5.677501   4.744952   3.401094   5.459535
    49  Ni   6.274566   5.584506   4.195328   2.995464   4.200985
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.343387   0.000000
     8  C    6.901976   6.610182   0.000000
     9  C    6.876095   6.309530   1.554211   0.000000
    10  C    5.752289   5.126451   2.536987   1.501772   0.000000
    11  C    4.776141   3.951069   3.566272   2.632749   1.384085
    12  N    5.795797   5.322069   3.274080   2.560530   1.404646
    13  C    4.912261   4.400837   4.400887   3.698614   2.263190
    14  N    4.153031   3.374992   4.555652   3.757312   2.280696
    15  C    5.312352   6.002129   8.270310   8.403810   7.228574
    16  C    5.464422   5.950641   9.014677   8.897450   7.573967
    17  C    4.534085   4.762175   8.374070   8.069540   6.653544
    18  C    3.471045   3.561319   7.171596   6.850382   5.428968
    19  N    5.077256   5.043482   9.196462   8.689003   7.209973
    20  C    4.558983   4.196974   8.661148   8.006869   6.507092
    21  N    3.522501   3.122898   7.402411   6.826240   5.341386
    22  H    5.434072   5.589834   7.715162   8.148047   7.939900
    23  H    4.479494   4.437971   6.052714   6.400035   6.169387
    24  H    4.221957   4.695412   6.929815   7.492464   7.143365
    25  H    4.372184   4.113016   8.046266   8.025325   7.469103
    26  H    4.097053   4.372296   8.724226   8.914981   8.283192
    27  H    3.241696   2.190312   6.942031   6.482917   5.575527
    28  H    2.121081   3.181509   7.686158   8.002639   7.153354
    29  H    1.077005   2.165128   7.153228   7.184190   5.997822
    30  H    6.156166   5.942283   1.096415   2.199702   2.801084
    31  H    7.880644   7.587065   1.095091   2.186697   3.476858
    32  H    6.988490   6.839431   1.097605   2.210240   2.832504
    33  H    7.084517   6.394383   2.177323   1.095479   2.120295
    34  H    7.812226   7.224013   2.188097   1.098588   2.145999
    35  H    4.804761   3.834498   3.974592   3.061906   2.218461
    36  H    6.600264   6.236181   3.368547   2.850194   2.154054
    37  H    5.132509   4.760121   5.285115   4.674676   3.297034
    38  H    5.406017   5.962070   7.389073   7.523880   6.404434
    39  H    4.539679   5.406006   8.088728   8.319229   7.172716
    40  H    6.270783   7.041111   9.015297   9.245716   8.140847
    41  H    5.738856   6.332662   9.948405   9.860431   8.524352
    42  H    6.440277   6.811090   9.399276   9.212044   7.901399
    43  H    3.117035   3.374215   6.322194   6.176109   4.843137
    44  H    5.979839   5.973101  10.162129   9.633375   8.154041
    45  H    5.198167   4.646564   9.299016   8.510877   7.017349
    46  O    4.478765   3.158246   7.052120   6.077033   4.875454
    47  H    5.003662   3.711317   8.017738   7.014543   5.827810
    48  H    4.857352   3.524720   6.611835   5.600050   4.575343
    49  Ni   3.091615   2.030383   6.345894   5.640147   4.241526
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208229   0.000000
    13  C    2.211594   1.367888   0.000000
    14  N    1.407092   2.213067   1.345113   0.000000
    15  C    7.068353   6.211805   5.367973   5.941052   0.000000
    16  C    7.239793   6.542322   5.474495   5.946492   1.544686
    17  C    6.130840   5.747354   4.518597   4.775194   2.542145
    18  C    4.820515   4.675437   3.423865   3.500495   3.049225
    19  N    6.535584   6.378055   5.054038   5.137235   3.879181
    20  C    5.660105   5.871795   4.504737   4.300219   4.779813
    21  N    4.475769   4.793277   3.439722   3.126852   4.426251
    22  H    7.195639   8.793027   8.641023   7.677067  10.166135
    23  H    5.456218   7.057888   6.972456   6.025319   9.077129
    24  H    6.484003   7.779503   7.573826   6.772897   8.546200
    25  H    6.381809   8.270765   7.821666   6.643207   9.638231
    26  H    7.268073   8.886356   8.351584   7.314732   9.137308
    27  H    4.266915   6.239944   5.580003   4.287244   8.170952
    28  H    6.308830   7.351906   6.698023   5.983008   6.414873
    29  H    5.166428   5.790988   4.834274   4.339957   4.291109
    30  H    3.452947   3.636304   4.511884   4.435777   8.044038
    31  H    4.508057   4.259466   5.447270   5.589289   9.286734
    32  H    3.974592   3.077101   4.236583   4.682963   7.637037
    33  H    2.792025   3.418686   4.372691   4.123473   9.210233
    34  H    3.396789   2.812517   4.080700   4.373970   8.864488
    35  H    1.078621   3.265112   3.235850   2.182898   7.851656
    36  H    3.189549   1.013984   2.123203   3.186690   6.319186
    37  H    3.259742   2.167116   1.077395   2.164705   4.633000
    38  H    6.405452   5.313099   4.601939   5.349088   1.097217
    39  H    6.907133   6.324587   5.484544   5.857357   1.097329
    40  H    8.072648   7.078427   6.328884   6.980440   1.094283
    41  H    8.094711   7.556801   6.449473   6.794996   2.172110
    42  H    7.680977   6.748175   5.731933   6.372150   2.171056
    43  H    4.357751   4.129074   3.048774   3.193176   2.916156
    44  H    7.500639   7.275416   5.966643   6.098053   4.349763
    45  H    6.081296   6.485252   5.136138   4.794752   5.834228
    46  O    3.548269   5.251665   4.376825   3.157886   7.865074
    47  H    4.514429   6.170283   5.244594   4.081129   8.423562
    48  H    3.256125   5.207510   4.566675   3.287409   8.494487
    49  Ni   3.039851   4.235564   3.108968   2.054477   5.933504
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505963   0.000000
    18  C    2.636893   1.385626   0.000000
    19  N    2.568269   1.404290   2.208223   0.000000
    20  C    3.708555   2.266289   2.216244   1.367353   0.000000
    21  N    3.763483   2.280131   1.409817   2.206994   1.342055
    22  H   10.708461   9.905759   8.727313  10.475260   9.770368
    23  H    9.610743   8.738121   7.466931   9.331654   8.579268
    24  H    9.202763   8.537866   7.411831   9.259171   8.717574
    25  H    9.824120   8.779532   7.623867   9.046434   8.158328
    26  H    9.418500   8.569731   7.558863   8.957364   8.286378
    27  H    8.089807   6.816955   5.602677   6.886601   5.804906
    28  H    6.858178   6.242273   5.345542   6.912805   6.560388
    29  H    4.482039   3.706269   2.800532   4.423787   4.175530
    30  H    8.821041   8.156557   6.899589   9.003836   8.446509
    31  H   10.075578   9.463080   8.266083  10.288036   9.741721
    32  H    8.475956   7.989783   6.890040   8.913141   8.530963
    33  H    9.638190   8.703505   7.425379   9.226460   8.416706
    34  H    9.326388   8.545577   7.412922   9.131861   8.490963
    35  H    7.983037   6.797430   5.452908   7.104044   6.104557
    36  H    6.746657   6.135944   5.209903   6.844014   6.492349
    37  H    4.615431   3.739331   2.872593   4.297289   3.962010
    38  H    2.197864   2.826679   3.006492   4.180719   4.906092
    39  H    2.197209   2.828400   3.029168   4.166652   4.900120
    40  H    2.176071   3.478971   4.130626   4.718808   5.744664
    41  H    1.099353   2.139352   3.335786   2.852069   4.080408
    42  H    1.099410   2.139779   3.318949   2.875003   4.091014
    43  H    3.066007   2.221226   1.076649   3.264509   3.237672
    44  H    2.863298   2.157412   3.191720   1.014619   2.117679
    45  H    4.684101   3.300331   3.266466   2.166788   1.078408
    46  O    7.418177   5.951310   4.862508   5.646977   4.333378
    47  H    7.836255   6.341187   5.386596   5.841343   4.485012
    48  H    8.178531   6.747198   5.569714   6.553672   5.268941
    49  Ni   5.602647   4.197780   2.985847   4.204991   3.091445
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.654680   0.000000
    23  H    7.376288   1.773764   0.000000
    24  H    7.564370   1.768722   1.777392   0.000000
    25  H    7.205058   2.504343   2.539246   3.102400   0.000000
    26  H    7.381683   2.511327   3.100817   2.557090   1.759305
    27  H    4.869218   4.804361   3.750134   4.636134   2.796755
    28  H    5.601083   4.209634   3.867939   2.836568   3.862157
    29  H    3.215213   6.306022   5.370306   4.929322   5.412203
    30  H    7.136592   6.644847   5.005417   5.846721   7.090020
    31  H    8.485787   8.124548   6.540515   7.477375   8.655615
    32  H    7.303112   8.290761   6.656759   7.307326   8.651660
    33  H    7.238824   7.803331   6.084321   7.381525   7.634913
    34  H    7.393268   9.238326   7.493988   8.582100   9.089825
    35  H    4.943960   6.580678   4.871162   6.107733   5.650896
    36  H    5.491227   9.569505   7.843557   8.493113   9.192707
    37  H    3.077677   9.364915   7.759169   8.191010   8.486266
    38  H    4.377103  10.078262   8.851901   8.473614   9.628858
    39  H    4.389068   9.254960   8.271606   7.612177   8.810603
    40  H    5.490808  10.964477   9.939996   9.294826  10.564003
    41  H    4.322922  10.987649  10.032076   9.487735  10.057601
    42  H    4.314848  11.683706  10.512836  10.185715  10.775929
    43  H    2.183348   8.096662   6.789685   6.696654   7.261601
    44  H    3.179097  11.388638  10.294391  10.176553   9.906577
    45  H    2.165649  10.200628   9.042102   9.293661   8.385784
    46  O    3.673145   7.532016   6.211897   7.162048   5.618193
    47  H    4.086589   8.007561   6.827076   7.744263   5.894326
    48  H    4.494566   7.160341   5.791200   6.950536   5.343405
    49  Ni   2.020437   7.292504   5.901161   6.477738   5.732927
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.881164   0.000000
    28  H    2.829957   4.219805   0.000000
    29  H    4.967217   4.252775   2.561375   0.000000
    30  H    7.707241   6.226000   6.752203   6.484105   0.000000
    31  H    9.384032   7.746564   8.524556   8.171015   1.774380
    32  H    9.161877   7.485725   7.802483   7.074720   1.776640
    33  H    8.696871   6.191355   8.137994   7.540404   2.535255
    34  H    9.999632   7.438586   9.025534   8.050611   3.101265
    35  H    6.732281   3.593950   6.196046   5.397969   3.697268
    36  H    9.746304   7.235685   8.086908   6.491186   3.940914
    37  H    8.872287   6.207914   6.987911   4.844562   5.419093
    38  H    9.279664   8.056254   6.616855   4.484160   7.259708
    39  H    8.193450   7.577945   5.424515   3.492631   7.722845
    40  H    9.958632   9.215130   7.177423   5.227655   8.815053
    41  H    9.508060   8.471090   6.958770   4.728846   9.682275
    42  H   10.449623   8.900002   7.913983   5.495154   9.325277
    43  H    7.166605   5.437971   4.840480   2.444109   6.002743
    44  H    9.769530   7.766861   7.738570   5.300840   9.996613
    45  H    8.636541   5.933927   7.194679   4.968652   9.101210
    46  O    6.630362   2.833299   6.267935   5.070701   6.732721
    47  H    6.910492   3.212410   6.740184   5.593074   7.692272
    48  H    6.559391   2.683327   6.468706   5.562578   6.287157
    49  Ni   6.306406   3.142232   5.134141   3.410110   5.988521
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769783   0.000000
    33  H    2.503276   3.100262   0.000000
    34  H    2.512326   2.560526   1.757923   0.000000
    35  H    4.787873   4.598838   2.823606   3.907762   0.000000
    36  H    4.245477   2.906232   3.853270   2.791173   4.221461
    37  H    6.328450   4.958777   5.411525   4.946552   4.245415
    38  H    8.390310   6.700688   8.388241   7.918305   7.271183
    39  H    9.100794   7.530808   9.056373   8.900115   7.589461
    40  H    9.991387   8.300734  10.097841   9.662191   8.879317
    41  H   11.012007   9.436500  10.560840  10.338479   8.763462
    42  H   10.443593   8.800073  10.005410   9.521456   8.497244
    43  H    7.409112   6.003455   6.796787   6.796662   5.034579
    44  H   11.250983   9.849285  10.181351  10.030776   8.068012
    45  H   10.358798   9.253267   8.824875   8.967879   6.410823
    46  O    7.942285   7.486532   5.910333   6.732859   3.190517
    47  H    8.892972   8.461341   6.805571   7.639614   4.120718
    48  H    7.418809   7.173988   5.277136   6.281615   2.641229
    49  Ni   7.367438   6.533388   5.799965   6.345220   3.180437
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.565115   0.000000
    38  H    5.325127   3.870277   0.000000
    39  H    6.545918   4.921547   1.784106   0.000000
    40  H    7.077363   5.567404   1.767838   1.768153   0.000000
    41  H    7.806309   5.630972   3.093706   2.534343   2.492388
    42  H    6.832390   4.756301   2.535899   3.092459   2.489203
    43  H    4.644974   2.679527   2.662594   2.716749   3.997040
    44  H    7.686991   5.150379   4.763358   4.739637   5.024835
    45  H    7.147412   4.677205   5.967319   5.957215   6.773220
    46  O    6.228396   4.856624   7.625342   7.634725   8.958522
    47  H    7.129790   5.625991   8.271238   8.199256   9.509031
    48  H    6.198464   5.228796   8.175431   8.228025   9.587084
    49  Ni   5.166831   3.406563   5.702284   5.693678   7.027776
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760171   0.000000
    43  H    3.830640   3.796129   0.000000
    44  H    2.895571   2.935332   4.224356   0.000000
    45  H    4.960892   4.976322   4.249740   2.555640   0.000000
    46  O    7.951952   7.947456   5.063365   6.446245   4.169929
    47  H    8.278604   8.353300   5.726438   6.538502   4.100474
    48  H    8.760118   8.715846   5.615598   7.385920   5.155128
    49  Ni   6.190994   6.203014   3.110558   5.138936   3.411767
                   46         47         48         49
    46  O    0.000000
    47  H    0.976469   0.000000
    48  H    1.004494   1.631993   0.000000
    49  Ni   1.955775   2.669316   2.595241   0.000000
 Stoichiometry    C15H26N6NiO(2+)
 Framework group  C1[X(C15H26N6NiO)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.582507   -2.762730    1.665642
      2          6           0       -3.737710   -3.547534    0.622369
      3          6           0       -2.396118   -2.913420    0.387466
      4          6           0       -1.919152   -2.137830   -0.655320
      5          7           0       -1.357528   -2.919905    1.332211
      6          6           0       -0.313056   -2.168818    0.869919
      7          7           0       -0.635703   -1.658465   -0.330134
      8          6           0       -3.090559    4.069192    1.874894
      9          6           0       -2.702745    4.260180    0.382012
     10          6           0       -1.560400    3.374706   -0.025793
     11          6           0       -1.528789    2.171617   -0.709363
     12          7           0       -0.228001    3.603481    0.355528
     13          6           0        0.554553    2.571197   -0.083927
     14          7           0       -0.215021    1.667772   -0.717100
     15          6           0        3.988596   -0.019200    3.127355
     16          6           0        4.755767   -0.369031    1.833090
     17          6           0        3.864184   -0.423407    0.620635
     18          6           0        2.507619   -0.186458    0.467185
     19          7           0        4.314731   -0.755049   -0.667406
     20          6           0        3.268348   -0.713392   -1.546610
     21          7           0        2.153030   -0.367235   -0.885284
     22          1           0       -5.560752   -3.239331    1.789065
     23          1           0       -4.745703   -1.728453    1.342765
     24          1           0       -4.097872   -2.743013    2.650476
     25          1           0       -4.273638   -3.577402   -0.332440
     26          1           0       -3.617486   -4.589656    0.948170
     27          1           0       -2.411823   -1.909622   -1.587028
     28          1           0       -1.376589   -3.415634    2.216520
     29          1           0        0.615843   -2.030229    1.397062
     30          1           0       -3.380078    3.030952    2.075797
     31          1           0       -3.938440    4.714380    2.127980
     32          1           0       -2.262614    4.329336    2.546882
     33          1           0       -3.566343    4.024224   -0.249334
     34          1           0       -2.455053    5.313261    0.190794
     35          1           0       -2.344056    1.662677   -1.198997
     36          1           0        0.102560    4.418340    0.860402
     37          1           0        1.621487    2.514745    0.054796
     38          1           0        3.510178    0.965702    3.056855
     39          1           0        3.220431   -0.769639    3.352952
     40          1           0        4.680574    0.010070    3.974565
     41          1           0        5.259763   -1.337813    1.959683
     42          1           0        5.549517    0.374098    1.670535
     43          1           0        1.790382    0.105434    1.215212
     44          1           0        5.270795   -0.987985   -0.914657
     45          1           0        3.351354   -0.924968   -2.600798
     46          8           0       -0.727358   -0.263784   -3.162268
     47          1           0       -0.521875   -0.814047   -3.942318
     48          1           0       -1.665520    0.091862   -3.211016
     49         28           0        0.221253   -0.200058   -1.453136
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2019771      0.1640258      0.1237657
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       91 beta electrons
       nuclear repulsion energy      2198.5466400158 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13243 LenP2D=   52153.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.40D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Ni_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999935   -0.002392   -0.010632    0.003440 Ang=  -1.31 deg.
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 SCF Done:  E(RB3LYP) =  -1159.69812298     A.U. after   21 cycles
            NFock= 21  Conv=0.88D-08     -V/T= 2.0635
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13243 LenP2D=   52153.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000073524    0.000343514    0.000138183
      3        6          -0.000050247    0.000309678    0.001216464
      4        6           0.000137254    0.000993565    0.001069655
      5        7          -0.000174036    0.001078216   -0.001471445
      6        6           0.001161435   -0.000660662    0.001784869
      7        7           0.001810366   -0.001598270   -0.022345535
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000431631   -0.000109229    0.000056326
     10        6           0.000491091    0.001030203    0.000910664
     11        6           0.001291772   -0.001845634   -0.002796992
     12        7          -0.000369330   -0.001963351   -0.000514630
     13        6          -0.000146656    0.001806194    0.001405791
     14        7           0.002657453   -0.002424279   -0.016193644
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000236702    0.000072000    0.000239279
     17        6          -0.000044804   -0.000071757    0.000269039
     18        6           0.002681962   -0.000282964   -0.001833834
     19        7          -0.001971085    0.000708666    0.000177906
     20        6          -0.001366056   -0.001466788   -0.004805752
     21        7          -0.021983953    0.005684465    0.022439977
     22        1           0.000143784   -0.000042980   -0.000207523
     23        1          -0.000287889    0.000351897   -0.000064211
     24        1          -0.000231400   -0.000038931   -0.000063705
     25        1          -0.000182114   -0.000599959    0.000140060
     26        1           0.000122287    0.000128265   -0.000077950
     27        1           0.000639422   -0.000076832    0.000776501
     28        1           0.000039805   -0.000061756    0.000661164
     29        1          -0.000094290   -0.000559001   -0.000729661
     30        1          -0.000234658    0.000077343    0.000049623
     31        1           0.000039476    0.000011793   -0.000236286
     32        1          -0.000201401    0.000170940    0.000005861
     33        1          -0.000041889    0.000283961   -0.000207882
     34        1           0.000189666   -0.000136606    0.000213245
     35        1          -0.000725047   -0.000034316    0.003150265
     36        1           0.000163816    0.000342427    0.000473148
     37        1          -0.000272393    0.000144835   -0.000650924
     38        1           0.000136144    0.000097551    0.000173084
     39        1           0.000159845   -0.000017522    0.000248673
     40        1          -0.000003332   -0.000043469   -0.000164338
     41        1          -0.000014937   -0.000084274   -0.000278949
     42        1           0.000000945   -0.000087119   -0.000379685
     43        1           0.000000163    0.000422934   -0.000286946
     44        1           0.000542735    0.000050918   -0.000244646
     45        1           0.000058047   -0.000180832    0.000100066
     46        8          -0.041391454    0.010077251    0.011507742
     47        1           0.002573947   -0.001635736   -0.000210939
     48        1           0.021136026   -0.005102123   -0.011211388
     49       28           0.033261835   -0.004167045    0.018118940
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.041391454 RMS     0.006336256

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.023082746 RMS     0.003316772
 Search for a local minimum.
 Step number   2 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -2.41D-02 DEPred=-1.96D-02 R= 1.23D+00
 TightC=F SS=  1.41D+00  RLast= 3.51D-01 DXNew= 5.0454D-01 1.0516D+00
 Trust test= 1.23D+00 RLast= 3.51D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00718   0.00757
     Eigenvalues ---    0.00817   0.00922   0.01093   0.01200   0.01376
     Eigenvalues ---    0.01438   0.01443   0.01589   0.01674   0.01699
     Eigenvalues ---    0.01838   0.01863   0.01868   0.01906   0.01924
     Eigenvalues ---    0.01932   0.02009   0.02130   0.02134   0.02159
     Eigenvalues ---    0.02274   0.02282   0.02287   0.03158   0.03327
     Eigenvalues ---    0.03863   0.03945   0.04081   0.04399   0.04709
     Eigenvalues ---    0.05265   0.05323   0.05343   0.05355   0.05380
     Eigenvalues ---    0.05424   0.05531   0.05541   0.05562   0.06324
     Eigenvalues ---    0.07515   0.09346   0.09359   0.09424   0.10655
     Eigenvalues ---    0.11571   0.11641   0.12508   0.12823   0.12825
     Eigenvalues ---    0.12917   0.15787   0.15994   0.15994   0.15997
     Eigenvalues ---    0.15998   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16268   0.17410   0.19247   0.20905   0.22134
     Eigenvalues ---    0.22712   0.22759   0.22920   0.23056   0.23310
     Eigenvalues ---    0.23653   0.23682   0.23748   0.24716   0.24827
     Eigenvalues ---    0.24886   0.27351   0.27429   0.28010   0.31793
     Eigenvalues ---    0.31979   0.32102   0.33709   0.33716   0.33760
     Eigenvalues ---    0.33782   0.33843   0.33906   0.34021   0.34023
     Eigenvalues ---    0.34088   0.34097   0.34109   0.34205   0.34238
     Eigenvalues ---    0.34254   0.34391   0.35697   0.35995   0.36195
     Eigenvalues ---    0.36315   0.36337   0.36358   0.39204   0.39659
     Eigenvalues ---    0.40124   0.42218   0.42828   0.43050   0.44109
     Eigenvalues ---    0.45246   0.45409   0.45429   0.45571   0.45582
     Eigenvalues ---    0.46033   0.49495   0.49598   0.49753   0.53199
     Eigenvalues ---    0.54289   0.54469   0.549671000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.06022020D-02 EMin= 2.29999925D-03
 Quartic linear search produced a step of  1.07786.
 Iteration  1 RMS(Cart)=  0.15437028 RMS(Int)=  0.00641573
 Iteration  2 RMS(Cart)=  0.01928674 RMS(Int)=  0.00120582
 Iteration  3 RMS(Cart)=  0.00007967 RMS(Int)=  0.00120558
 New curvilinear step failed, DQL= 1.31D-04 SP=-6.10D-04.
 ITry= 1 IFail=1 DXMaxC= 7.70D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.14739196 RMS(Int)=  0.00554260
 Iteration  2 RMS(Cart)=  0.01672691 RMS(Int)=  0.00109648
 Iteration  3 RMS(Cart)=  0.00005522 RMS(Int)=  0.00109634
 New curvilinear step failed, DQL= 1.19D-04 SP=-4.35D-04.
 ITry= 2 IFail=1 DXMaxC= 7.34D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.14044740 RMS(Int)=  0.00469418
 Iteration  2 RMS(Cart)=  0.01422126 RMS(Int)=  0.00099385
 Iteration  3 RMS(Cart)=  0.00003565 RMS(Int)=  0.00099378
 New curvilinear step failed, DQL= 1.10D-04 SP=-2.61D-04.
 ITry= 3 IFail=1 DXMaxC= 6.98D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.13354865 RMS(Int)=  0.00388017
 Iteration  2 RMS(Cart)=  0.01178475 RMS(Int)=  0.00089791
 Iteration  3 RMS(Cart)=  0.00002127 RMS(Int)=  0.00089788
 New curvilinear step failed, DQL= 1.03D-04 SP=-1.59D-04.
 ITry= 4 IFail=1 DXMaxC= 6.62D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12671069 RMS(Int)=  0.00311937
 Iteration  2 RMS(Cart)=  0.00944632 RMS(Int)=  0.00080868
 Iteration  3 RMS(Cart)=  0.00001124 RMS(Int)=  0.00080866
 New curvilinear step failed, DQL= 9.47D-05 SP=-8.56D-05.
 ITry= 5 IFail=1 DXMaxC= 6.26D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11995137 RMS(Int)=  0.00245188
 Iteration  2 RMS(Cart)=  0.00726829 RMS(Int)=  0.00072612
 Iteration  3 RMS(Cart)=  0.00000519 RMS(Int)=  0.00072612
 New curvilinear step failed, DQL= 8.42D-05 SP=-3.50D-05.
 ITry= 6 IFail=1 DXMaxC= 5.90D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11327945 RMS(Int)=  0.00196796
 Iteration  2 RMS(Cart)=  0.00544267 RMS(Int)=  0.00065025
 Iteration  3 RMS(Cart)=  0.00000231 RMS(Int)=  0.00065024
 New curvilinear step failed, DQL= 6.91D-05 SP=-1.97D-05.
 ITry= 7 IFail=1 DXMaxC= 5.54D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10644126 RMS(Int)=  0.00173168
 Iteration  2 RMS(Cart)=  0.00475131 RMS(Int)=  0.00058103
 Iteration  3 RMS(Cart)=  0.00000064 RMS(Int)=  0.00058103
 ITry= 8 IFail=0 DXMaxC= 5.17D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523  -0.00038   0.00000   0.00000   0.00000  -6.39523
    Y1       -5.00424  -0.00102   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251  -0.00028   0.00000   0.00000   0.00000   5.81251
    X8       -3.86641  -0.00069   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95290   0.00235   0.00000   0.00000   0.00000   7.95290
    Z8        5.10348  -0.00022   0.00000   0.00000   0.00000   5.10348
   X15        9.87685   0.00060   0.00000   0.00000   0.00000   9.87685
   Y15        0.52825  -0.00043   0.00000   0.00000   0.00000   0.52825
   Z15        4.60240   0.00085   0.00000   0.00000   0.00000   4.60240
    R1        2.93852   0.00063   0.00358  -0.00164   0.00319   2.94171
    R2        2.06952  -0.00017  -0.00248   0.00146  -0.00231   2.06721
    R3        2.07062   0.00041   0.00414  -0.00183   0.00366   2.07428
    R4        2.07454  -0.00020  -0.00153   0.00047  -0.00122   2.07331
    R5        2.83909  -0.00046   0.00303  -0.00406   0.00209   2.84118
    R6        2.06989   0.00006   0.00093  -0.00059   0.00076   2.07065
    R7        2.07579  -0.00012  -0.00171   0.00105  -0.00139   2.07440
    R8        2.61605   0.00027  -0.00066   0.00310   0.00023   2.61629
    R9        2.65320  -0.00054  -0.00085  -0.00257  -0.00152   2.65168
   R10        2.66095  -0.00107   0.00195  -0.00461   0.00067   2.66162
   R11        2.03783  -0.00100  -0.00837   0.00291  -0.00749   2.03034
   R12        2.58331  -0.00114  -0.00531   0.00024  -0.00503   2.57828
   R13        1.91610   0.00061   0.00330  -0.00053   0.00314   1.91925
   R14        2.53863   0.00106  -0.00130   0.00553   0.00041   2.53905
   R15        2.03524  -0.00038  -0.00033  -0.00170  -0.00083   2.03441
   R16        3.83687  -0.01381  -0.11804  -0.04677  -0.13189   3.70498
   R17        2.93703   0.00022   0.00319  -0.00247   0.00244   2.93947
   R18        2.07192  -0.00001   0.00027  -0.00033   0.00021   2.07214
   R19        2.06942  -0.00011  -0.00222   0.00158  -0.00179   2.06763
   R20        2.07417  -0.00013  -0.00077   0.00007  -0.00074   2.07343
   R21        2.83794  -0.00117   0.00123  -0.00196   0.00069   2.83863
   R22        2.07016   0.00004   0.00032  -0.00007   0.00030   2.07045
   R23        2.07603  -0.00015  -0.00104   0.00016  -0.00099   2.07504
   R24        2.61554  -0.00098  -0.00110  -0.00044  -0.00113   2.61442
   R25        2.65440  -0.00041   0.00109  -0.00272   0.00024   2.65463
   R26        2.65902  -0.00163   0.00245  -0.00641   0.00066   2.65968
   R27        2.03830  -0.00018  -0.00279   0.00184  -0.00223   2.03606
   R28        2.58493  -0.00082  -0.00324   0.00112  -0.00299   2.58195
   R29        1.91615   0.00053   0.00320  -0.00078   0.00297   1.91912
   R30        2.54189   0.00066   0.00407  -0.00080   0.00381   2.54570
   R31        2.03598  -0.00021   0.00008  -0.00121  -0.00028   2.03570
   R32        3.88240  -0.01020  -0.06584  -0.05270  -0.08159   3.80081
   R33        2.91903  -0.00034  -0.00203  -0.00244  -0.00289   2.91614
   R34        2.07344   0.00003   0.00057  -0.00039   0.00052   2.07396
   R35        2.07365   0.00001   0.00076  -0.00064   0.00080   2.07445
   R36        2.06790  -0.00011  -0.00153   0.00086  -0.00149   2.06640
   R37        2.84586  -0.00069   0.00303  -0.00497   0.00176   2.84762
   R38        2.07748   0.00006  -0.00069   0.00102  -0.00038   2.07709
   R39        2.07758   0.00007  -0.00071   0.00111  -0.00037   2.07721
   R40        2.61845   0.00014   0.00514   0.00017   0.00561   2.62407
   R41        2.65372  -0.00017   0.00132  -0.00370   0.00011   2.65384
   R42        2.66417  -0.00094   0.00766  -0.00791   0.00560   2.66976
   R43        2.03457  -0.00011  -0.00073   0.00012  -0.00069   2.03388
   R44        2.58392  -0.00163  -0.01124   0.00166  -0.01095   2.57298
   R45        1.91735   0.00057   0.00268  -0.00011   0.00265   1.92000
   R46        2.53612   0.00143   0.00364   0.00138   0.00402   2.54013
   R47        2.03790  -0.00006   0.00013  -0.00047  -0.00001   2.03789
   R48        3.81807  -0.02155  -0.14773  -0.12928  -0.18624   3.63184
   R49        1.84526   0.00123   0.00947  -0.00428   0.00819   1.85345
   R50        1.89822  -0.02308  -0.15380   0.02882  -0.14512   1.75310
   R51        3.69588   0.01156   0.08382   0.02315   0.09077   3.78665
    A1        1.91905  -0.00038  -0.00351  -0.00035  -0.00350   1.91556
    A2        1.93865   0.00019   0.00384  -0.00274   0.00295   1.94160
    A3        1.95100   0.00020   0.00206   0.00024   0.00201   1.95300
    A4        1.88700  -0.00001  -0.00121   0.00056  -0.00089   1.88610
    A5        1.87659   0.00004  -0.00114   0.00212  -0.00042   1.87617
    A6        1.88930  -0.00005  -0.00025   0.00035  -0.00031   1.88899
    A7        1.95737  -0.00132   0.00281  -0.00692   0.00138   1.95875
    A8        1.91005  -0.00006  -0.00185  -0.00153  -0.00258   1.90747
    A9        1.91695   0.00085   0.00169   0.00398   0.00273   1.91968
   A10        1.88823   0.00077   0.00623  -0.00385   0.00492   1.89315
   A11        1.92737   0.00014  -0.00580   0.00597  -0.00419   1.92318
   A12        1.86108  -0.00034  -0.00331   0.00264  -0.00243   1.85865
   A13        2.29416   0.00001   0.00546  -0.00279   0.00442   2.29858
   A14        2.15724  -0.00026   0.00213  -0.00610   0.00063   2.15787
   A15        1.82821   0.00021  -0.00764   0.00811  -0.00535   1.82287
   A16        1.90796  -0.00033  -0.00112   0.00144  -0.00057   1.90738
   A17        2.22935   0.00020  -0.00224   0.00325  -0.00153   2.22782
   A18        2.14588   0.00013   0.00358  -0.00468   0.00193   2.14781
   A19        1.91250   0.00018   0.01316  -0.01336   0.00918   1.92168
   A20        2.18365  -0.00009  -0.00544   0.00535  -0.00386   2.17979
   A21        2.18697  -0.00008  -0.00771   0.00823  -0.00527   2.18170
   A22        1.90426  -0.00025  -0.01135   0.01391  -0.00722   1.89704
   A23        2.17021   0.00042   0.00848  -0.00697   0.00634   2.17655
   A24        2.20867  -0.00017   0.00309  -0.00707   0.00092   2.20959
   A25        1.87117   0.00013   0.00642  -0.00936   0.00337   1.87454
   A26        2.09613   0.00230   0.01235   0.00628   0.01350   2.10962
   A27        2.29909  -0.00280  -0.02119  -0.00713  -0.02289   2.27619
   A28        1.93720   0.00016   0.00423  -0.00331   0.00321   1.94041
   A29        1.92068  -0.00041  -0.00467   0.00055  -0.00448   1.91620
   A30        1.95059   0.00014   0.00171  -0.00014   0.00166   1.95224
   A31        1.88715   0.00002  -0.00127   0.00114  -0.00092   1.88624
   A32        1.88750   0.00006   0.00099   0.00034   0.00104   1.88854
   A33        1.87854   0.00003  -0.00113   0.00159  -0.00063   1.87791
   A34        1.95863  -0.00270   0.00273  -0.00609   0.00103   1.95966
   A35        1.90753   0.00017  -0.00387  -0.00233  -0.00459   1.90294
   A36        1.91903   0.00135   0.00345   0.00397   0.00458   1.92362
   A37        1.89247   0.00092   0.00240  -0.00452   0.00101   1.89348
   A38        1.92456   0.00074  -0.00441   0.00808  -0.00203   1.92252
   A39        1.85865  -0.00038  -0.00051   0.00104  -0.00017   1.85848
   A40        2.29695  -0.00210  -0.00326  -0.00877  -0.00596   2.29099
   A41        2.15531   0.00163   0.00877   0.00324   0.00967   2.16498
   A42        1.82759   0.00041  -0.00620   0.00577  -0.00438   1.82321
   A43        1.91271  -0.00026   0.00223  -0.00101   0.00168   1.91439
   A44        2.23581  -0.00147  -0.01526  -0.00012  -0.01597   2.21985
   A45        2.13443   0.00180   0.01477   0.00098   0.01435   2.14878
   A46        1.90979  -0.00003   0.00938  -0.00832   0.00687   1.91666
   A47        2.18375  -0.00006  -0.00517   0.00404  -0.00397   2.17978
   A48        2.18942   0.00011  -0.00414   0.00461  -0.00277   2.18665
   A49        1.90792  -0.00070  -0.00720   0.00595  -0.00545   1.90247
   A50        2.17088   0.00056   0.00510  -0.00256   0.00427   2.17515
   A51        2.20432   0.00016   0.00237  -0.00356   0.00124   2.20556
   A52        1.86617   0.00054   0.00132  -0.00157   0.00084   1.86701
   A53        2.12443  -0.00433  -0.00509  -0.02521  -0.01283   2.11160
   A54        2.28865   0.00360   0.00245   0.02269   0.00886   2.29751
   A55        1.94551   0.00023   0.00172   0.00081   0.00196   1.94748
   A56        1.94448   0.00030   0.00195   0.00130   0.00225   1.94673
   A57        1.91845  -0.00034  -0.00206  -0.00184  -0.00245   1.91601
   A58        1.89848  -0.00008   0.00209  -0.00283   0.00103   1.89951
   A59        1.87702  -0.00005  -0.00192   0.00149  -0.00136   1.87566
   A60        1.87737  -0.00008  -0.00200   0.00108  -0.00167   1.87570
   A61        1.97004  -0.00008   0.01697  -0.01068   0.01441   1.98445
   A62        1.90793   0.00049  -0.00128   0.00368  -0.00030   1.90763
   A63        1.90644   0.00004  -0.00315   0.00361  -0.00231   1.90413
   A64        1.90955  -0.00015  -0.00556   0.00077  -0.00557   1.90398
   A65        1.91007  -0.00021  -0.00659   0.00002  -0.00677   1.90330
   A66        1.85635  -0.00008  -0.00141   0.00345  -0.00036   1.85599
   A67        2.29509   0.00075   0.01454   0.00178   0.01570   2.31079
   A68        2.16161  -0.00115  -0.01570  -0.00353  -0.01739   2.14422
   A69        1.82649   0.00040   0.00117   0.00175   0.00168   1.82817
   A70        1.90768  -0.00088  -0.01430   0.00650  -0.01247   1.89521
   A71        2.24161   0.00057   0.00504   0.00093   0.00532   2.24693
   A72        2.13379   0.00029   0.00918  -0.00748   0.00696   2.14076
   A73        1.91458   0.00050   0.01170  -0.00873   0.00916   1.92374
   A74        2.18959  -0.00031  -0.00298   0.00009  -0.00301   2.18658
   A75        2.17901  -0.00019  -0.00872   0.00865  -0.00618   2.17283
   A76        1.90390  -0.00081  -0.01269   0.01012  -0.00952   1.89438
   A77        2.16962   0.00033   0.00281  -0.00154   0.00227   2.17189
   A78        2.20965   0.00048   0.00988  -0.00857   0.00722   2.21687
   A79        1.87211   0.00079   0.01412  -0.00959   0.01113   1.88324
   A80        2.09381   0.01164   0.04222   0.06279   0.06204   2.15584
   A81        2.31506  -0.01238  -0.05595  -0.05185  -0.07243   2.24263
   A82        1.93616  -0.00215  -0.03991   0.02961  -0.03166   1.90450
   A83        2.23242  -0.00721  -0.02460  -0.04948  -0.04005   2.19237
   A84        2.07587   0.01014   0.07555   0.02971   0.08385   2.15972
   A85        1.94470   0.01203   0.07460   0.09292   0.10131   2.04601
   A86        1.76059  -0.00423  -0.02415  -0.02215  -0.02856   1.73204
   A87        1.82888  -0.00744  -0.04070  -0.04449  -0.05076   1.77811
   A88        1.74931  -0.00492  -0.01511  -0.02112  -0.01916   1.73016
   A89        1.81286  -0.00688  -0.04743  -0.05366  -0.05997   1.75289
   A90        2.35556   0.01480   0.07224   0.07704   0.09375   2.44931
    D1        3.11513   0.00006   0.00481  -0.00681   0.00278   3.11790
    D2        1.01956  -0.00002  -0.00357   0.00351  -0.00255   1.01701
    D3       -1.01794  -0.00007   0.00053  -0.00109   0.00033  -1.01762
    D4        1.02713   0.00019   0.00614  -0.00554   0.00429   1.03141
    D5       -1.06844   0.00011  -0.00224   0.00478  -0.00104  -1.06948
    D6       -3.10594   0.00006   0.00186   0.00019   0.00184  -3.10411
    D7       -1.08517  -0.00002   0.00238  -0.00424   0.00122  -1.08395
    D8        3.10244  -0.00009  -0.00600   0.00609  -0.00410   3.09834
    D9        1.06494  -0.00014  -0.00190   0.00149  -0.00123   1.06371
   D10       -1.80371   0.00095   0.00346   0.02440   0.01085  -1.79286
   D11        1.23270   0.00045   0.00227   0.01336   0.00636   1.23906
   D12        0.30451   0.00056   0.00704   0.01559   0.01180   0.31631
   D13       -2.94226   0.00007   0.00585   0.00455   0.00730  -2.93496
   D14        2.33523   0.00068   0.00350   0.01982   0.00940   2.34463
   D15       -0.91154   0.00018   0.00231   0.00879   0.00490  -0.90663
   D16        3.02447  -0.00159  -0.01193  -0.01080  -0.01489   3.00958
   D17       -0.11908   0.00039   0.00897  -0.00664   0.00714  -0.11194
   D18       -0.02658  -0.00114  -0.01122  -0.00074  -0.01120  -0.03777
   D19        3.11306   0.00083   0.00968   0.00341   0.01083   3.12389
   D20       -3.05194   0.00097   0.00030   0.02735   0.00831  -3.04363
   D21        0.10159   0.00037  -0.00027   0.00789   0.00204   0.10363
   D22        0.00819   0.00058  -0.00007   0.01844   0.00529   0.01348
   D23       -3.12147  -0.00001  -0.00064  -0.00102  -0.00098  -3.12245
   D24        0.03587   0.00129   0.01888  -0.01771   0.01350   0.04938
   D25       -2.93196   0.00356   0.03407   0.03546   0.04511  -2.88685
   D26       -3.10387  -0.00057  -0.00074  -0.02164  -0.00730  -3.11118
   D27        0.21148   0.00170   0.01445   0.03153   0.02430   0.23578
   D28        0.01410   0.00020   0.01192  -0.03021   0.00287   0.01697
   D29       -3.11779  -0.00064  -0.00167  -0.01708  -0.00662  -3.12441
   D30       -3.13946   0.00080   0.01251  -0.01073   0.00917  -3.13029
   D31        0.01184  -0.00004  -0.00108   0.00240  -0.00032   0.01152
   D32       -0.03020  -0.00092  -0.01860   0.02895  -0.00981  -0.04000
   D33        2.90961  -0.00277  -0.03129  -0.03098  -0.03998   2.86962
   D34        3.10142  -0.00005  -0.00455   0.01546  -0.00005   3.10137
   D35       -0.24196  -0.00190  -0.01724  -0.04446  -0.03023  -0.27219
   D36        1.59006  -0.00393  -0.04742  -0.06846  -0.06846   1.52160
   D37       -2.84934  -0.00766  -0.05114  -0.07353  -0.07377  -2.92310
   D38       -0.35963   0.00269  -0.00626  -0.02360  -0.01144  -0.37107
   D39       -1.32840  -0.00158  -0.03226  -0.00050  -0.03314  -1.36154
   D40        0.51539  -0.00531  -0.03598  -0.00558  -0.03845   0.47694
   D41        3.00510   0.00504   0.00890   0.04435   0.02388   3.02897
   D42       -1.03235   0.00002  -0.00375   0.00745  -0.00151  -1.03386
   D43        1.06765  -0.00044  -0.00159  -0.00374  -0.00268   1.06497
   D44        3.10194  -0.00002  -0.00248  -0.00156  -0.00295   3.09900
   D45       -3.12068   0.00016  -0.00184   0.00778   0.00050  -3.12018
   D46       -1.02068  -0.00030   0.00032  -0.00341  -0.00067  -1.02135
   D47        1.01361   0.00011  -0.00057  -0.00123  -0.00094   1.01268
   D48        1.07636   0.00031   0.00159   0.00550   0.00320   1.07956
   D49       -3.10682  -0.00016   0.00375  -0.00569   0.00203  -3.10479
   D50       -1.07253   0.00026   0.00287  -0.00351   0.00176  -1.07077
   D51        1.74821  -0.00172  -0.01595  -0.02687  -0.02390   1.72431
   D52       -1.29164  -0.00072  -0.00467  -0.03088  -0.01398  -1.30562
   D53       -0.36050  -0.00085  -0.01444  -0.01706  -0.01949  -0.37999
   D54        2.88283   0.00015  -0.00317  -0.02107  -0.00957   2.87326
   D55       -2.38920  -0.00134  -0.01277  -0.02018  -0.01873  -2.40793
   D56        0.85414  -0.00034  -0.00150  -0.02419  -0.00882   0.84532
   D57       -3.03173   0.00217   0.01782  -0.00070   0.01731  -3.01442
   D58        0.13296  -0.00121  -0.02804   0.00661  -0.02540   0.10756
   D59        0.02217   0.00139   0.00870   0.00281   0.00951   0.03168
   D60       -3.09632  -0.00199  -0.03716   0.01012  -0.03321  -3.12953
   D61        3.05953  -0.00171  -0.00687  -0.01951  -0.01251   3.04702
   D62       -0.10360  -0.00075  -0.00383  -0.00324  -0.00471  -0.10831
   D63       -0.00346  -0.00078   0.00192  -0.02187  -0.00451  -0.00797
   D64        3.11660   0.00018   0.00496  -0.00560   0.00330   3.11989
   D65       -0.03317  -0.00150  -0.01636   0.01740  -0.01126  -0.04442
   D66        3.02308  -0.00332  -0.03179  -0.02538  -0.03928   2.98380
   D67        3.08692   0.00159   0.02503   0.01059   0.02891   3.11583
   D68       -0.14002  -0.00023   0.00960  -0.03220   0.00088  -0.13914
   D69       -0.01734  -0.00011  -0.01229   0.03380  -0.00229  -0.01963
   D70        3.11231   0.00105   0.00256   0.01878   0.00824   3.12055
   D71       -3.13731  -0.00108  -0.01533   0.01748  -0.01011   3.13576
   D72       -0.00766   0.00008  -0.00047   0.00246   0.00041  -0.00725
   D73        0.03052   0.00098   0.01728  -0.03098   0.00806   0.03857
   D74       -3.01466   0.00360   0.03515   0.02081   0.04178  -2.97289
   D75       -3.09885  -0.00021   0.00202  -0.01561  -0.00272  -3.10158
   D76        0.13916   0.00241   0.01989   0.03618   0.03099   0.17015
   D77       -1.13821   0.00429   0.04617   0.03505   0.05811  -1.08010
   D78       -2.98940   0.00766   0.05685   0.04154   0.06971  -2.91969
   D79        0.82160  -0.00278   0.00886  -0.00484   0.00552   0.82713
   D80        1.89490   0.00165   0.02637  -0.02162   0.02131   1.91620
   D81        0.04371   0.00502   0.03706  -0.01514   0.03291   0.07662
   D82       -2.42847  -0.00542  -0.01093  -0.06151  -0.03128  -2.45975
   D83       -1.05924   0.00000  -0.00161   0.00155  -0.00092  -1.06016
   D84        3.09447  -0.00010  -0.00502   0.00517  -0.00339   3.09108
   D85        1.06985  -0.00029  -0.00083  -0.00304  -0.00150   1.06834
   D86        1.06510   0.00028   0.00364  -0.00059   0.00339   1.06849
   D87       -1.06438   0.00017   0.00024   0.00302   0.00092  -1.06346
   D88       -3.08900  -0.00002   0.00442  -0.00519   0.00281  -3.08620
   D89       -3.13877   0.00014   0.00104   0.00038   0.00114  -3.13764
   D90        1.01493   0.00004  -0.00236   0.00400  -0.00133   1.01360
   D91       -1.00969  -0.00016   0.00182  -0.00422   0.00055  -1.00914
   D92        0.03065  -0.00033  -0.00210   0.00387  -0.00098   0.02967
   D93       -3.11106  -0.00064  -0.00489  -0.00445  -0.00643  -3.11749
   D94        2.15922   0.00013   0.00379   0.00189   0.00442   2.16364
   D95       -0.98249  -0.00018   0.00099  -0.00643  -0.00103  -0.98352
   D96       -2.09639  -0.00017  -0.00489   0.00648  -0.00290  -2.09929
   D97        1.04508  -0.00049  -0.00768  -0.00184  -0.00835   1.03674
   D98        3.13772  -0.00077  -0.00815   0.00254  -0.00750   3.13022
   D99        0.01132   0.00002   0.00072   0.00653   0.00283   0.01414
   D100      -0.00377  -0.00049  -0.00578   0.00969  -0.00277  -0.00654
   D101      -3.13017   0.00029   0.00310   0.01367   0.00756  -3.12261
   D102      -3.13954   0.00065   0.00556   0.00177   0.00616  -3.13338
   D103      -0.00130   0.00013   0.00041   0.00329   0.00145   0.00015
   D104       0.00196   0.00040   0.00337  -0.00467   0.00201   0.00396
   D105       3.14020  -0.00011  -0.00178  -0.00315  -0.00271   3.13749
   D106       0.00430   0.00042   0.00619  -0.01146   0.00267   0.00697
   D107       3.08328   0.00053   0.00883   0.00506   0.01148   3.09476
   D108       3.13182  -0.00030  -0.00204  -0.01508  -0.00690   3.12493
   D109      -0.07238  -0.00019   0.00060   0.00144   0.00191  -0.07047
   D110       0.00067  -0.00016   0.00038  -0.00236  -0.00039   0.00028
   D111       3.13803  -0.00057  -0.00554   0.00178  -0.00485   3.13319
   D112      -3.13759   0.00036   0.00550  -0.00385   0.00427  -3.13332
   D113      -0.00023  -0.00006  -0.00042   0.00029  -0.00019  -0.00042
   D114      -0.00300  -0.00016  -0.00395   0.00834  -0.00140  -0.00440
   D115      -3.07083  -0.00163  -0.01325  -0.01733  -0.01785  -3.08868
   D116      -3.14024   0.00027   0.00213   0.00405   0.00322  -3.13702
   D117       0.07511  -0.00120  -0.00716  -0.02162  -0.01322   0.06189
   D118      -1.04558  -0.00654  -0.04450  -0.08503  -0.07004  -1.11562
   D119       0.95053   0.00354   0.02314   0.00073   0.02321   0.97374
   D120       3.07341  -0.00181  -0.01189  -0.05054  -0.02686   3.04655
   D121       2.01470  -0.00545  -0.03596  -0.05991  -0.05415   1.96055
   D122      -2.27238   0.00463   0.03168   0.02585   0.03910  -2.23328
   D123      -0.14950  -0.00072  -0.00334  -0.02542  -0.01097  -0.16047
   D124      -1.53025   0.00329   0.02345   0.01861   0.03113  -1.49912
   D125       2.71057  -0.00413  -0.02172  -0.04385  -0.03730   2.67327
   D126       0.61029   0.00011  -0.00102  -0.00601  -0.00261   0.60767
   D127       1.28748   0.00643   0.06035   0.06541   0.08213   1.36961
   D128      -0.75489  -0.00099   0.01518   0.00295   0.01370  -0.74118
   D129      -2.85517   0.00325   0.03588   0.04079   0.04839  -2.80678
         Item               Value     Threshold  Converged?
 Maximum Force            0.023083     0.000450     NO 
 RMS     Force            0.003367     0.000300     NO 
 Maximum Displacement     0.517461     0.001800     NO 
 RMS     Displacement     0.105417     0.001200     NO 
 Predicted change in Energy=-1.693188D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384208   -2.648130    3.075850
      2          6           0       -2.842448   -3.450154    1.856619
      3          6           0       -1.609316   -2.824229    1.266641
      4          6           0       -1.420060   -2.055280    0.131000
      5          7           0       -0.357005   -2.827692    1.899654
      6          6           0        0.532412   -2.080751    1.183756
      7          7           0       -0.098273   -1.569123    0.113358
      8          6           0       -2.046017    4.208496    2.700645
      9          6           0       -2.044170    4.360081    1.152548
     10          6           0       -1.012886    3.487208    0.496067
     11          6           0       -1.120573    2.253312   -0.120330
     12          7           0        0.366210    3.754296    0.507903
     13          6           0        1.043881    2.716884   -0.067715
     14          7           0        0.162135    1.766924   -0.434935
     15          6           0        5.226603    0.279537    2.435484
     16          6           0        5.574806   -0.130308    0.989069
     17          6           0        4.375076   -0.232632    0.083025
     18          6           0        3.022000   -0.000159    0.291213
     19          7           0        4.468340   -0.618678   -1.263996
     20          6           0        3.235211   -0.614476   -1.841251
     21          7           0        2.332792   -0.238023   -0.918892
     22          1           0       -4.292362   -3.123931    3.457343
     23          1           0       -3.632725   -1.616596    2.794714
     24          1           0       -2.658967   -2.614466    3.898424
     25          1           0       -3.614603   -3.494357    1.080427
     26          1           0       -2.636925   -4.487457    2.151176
     27          1           0       -2.140340   -1.822668   -0.631525
     28          1           0       -0.143420   -3.319350    2.762291
     29          1           0        1.565805   -1.937162    1.449219
     30          1           0       -2.248249    3.172314    2.996962
     31          1           0       -2.824410    4.843588    3.134129
     32          1           0       -1.087810    4.510387    3.141755
     33          1           0       -3.031014    4.083301    0.765310
     34          1           0       -1.883589    5.410101    0.874305
     35          1           0       -2.025033    1.706064   -0.328526
     36          1           0        0.791169    4.599113    0.878103
     37          1           0        2.112433    2.681980   -0.199770
     38          1           0        4.745812    1.265468    2.471070
     39          1           0        4.565649   -0.454547    2.914362
     40          1           0        6.140142    0.338075    3.033601
     41          1           0        6.099345   -1.096144    1.001450
     42          1           0        6.280837    0.599687    0.568474
     43          1           0        2.525308    0.329436    1.187344
     44          1           0        5.328934   -0.860319   -1.746990
     45          1           0        3.043454   -0.866994   -2.871988
     46          8           0       -1.006726   -0.210261   -2.495223
     47          1           0       -0.993207   -0.789377   -3.286687
     48          1           0       -1.862367    0.129930   -2.382208
     49         28           0        0.422875   -0.115238   -1.094344
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.556686   0.000000
     3  C    2.540569   1.503486   0.000000
     4  C    3.589079   2.635645   1.384479   0.000000
     5  N    3.252636   2.562565   1.403211   2.203372   0.000000
     6  C    4.386554   3.703740   2.268618   2.218354   1.364366
     7  N    4.553898   3.756026   2.277850   1.408468   2.200407
     8  C    6.996060   7.746070   7.190708   6.799249   7.280267
     9  C    7.389846   7.882432   7.198362   6.526096   7.420834
    10  C    7.065467   7.302424   6.386215   5.569402   6.502169
    11  C    6.274054   6.277158   5.286206   4.326294   5.520867
    12  N    7.851818   8.001164   6.910526   6.089663   6.766283
    13  C    7.633698   7.539162   6.286802   5.374387   6.047755
    14  N    6.662947   6.441788   5.206926   4.175268   5.179798
    15  C    9.117421   8.908156   7.597982   7.412162   6.412383
    16  C    9.537192   9.089784   7.677621   7.305474   6.579622
    17  C    8.660146   8.098811   6.627991   6.075191   5.694477
    18  C    7.470305   6.981741   5.511435   4.897049   4.690384
    19  N    9.198666   8.438193   6.943088   6.219573   6.178380
    20  C    8.492958   7.658541   6.165342   5.257113   5.638857
    21  N    7.379070   6.693605   5.196655   4.299836   4.678204
    22  H    1.093923   2.184260   3.476742   4.522908   4.242781
    23  H    1.097661   2.206013   2.808481   3.490516   3.605306
    24  H    1.097149   2.213822   2.841135   4.005129   3.056071
    25  H    2.179655   1.095743   2.122481   2.790766   3.424547
    26  H    2.190109   1.097726   2.145859   3.387825   2.831275
    27  H    3.996652   3.054918   2.210915   1.074409   3.255339
    28  H    3.324389   2.849930   2.151967   3.186122   1.015621
    29  H    5.258711   4.678441   3.301759   3.266044   2.166364
    30  H    5.930784   6.746150   6.273816   6.018918   6.385998
    31  H    7.512830   8.391574   7.984947   7.654107   8.152334
    32  H    7.518122   8.252306   7.588452   7.230700   7.478255
    33  H    7.125693   7.614424   7.070114   6.378063   7.496592
    34  H    8.487270   8.965962   8.248232   7.516600   8.440559
    35  H    5.691761   5.659471   4.820885   3.837299   5.319968
    36  H    8.647913   8.885458   7.811484   7.051853   7.584148
    37  H    8.327835   8.147555   6.805888   5.918577   6.392355
    38  H    9.043188   8.955240   7.652707   7.383853   6.566523
    39  H    8.248522   8.060545   6.816199   6.792508   5.558234
    40  H    9.981606   9.819516   8.554321   8.444519   7.315794
    41  H    9.831052   9.285921   7.904432   7.630143   6.744589
    42  H   10.499921  10.064534   8.629318   8.157453   7.588142
    43  H    6.881478   6.598941   5.200673   4.729552   4.333886
    44  H   10.118049   9.298641   7.815256   7.106596   7.035515
    45  H    8.936669   7.979741   6.527425   5.509348   6.178675
    46  O    6.529356   5.727592   4.620343   3.236045   5.156359
    47  H    7.046540   6.078900   5.025237   3.669509   5.608709
    48  H    6.310627   5.634289   4.701615   3.359611   5.417378
    49  Ni   6.188695   5.521972   4.128278   2.943066   4.114565
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.343606   0.000000
     8  C    6.964472   6.623340   0.000000
     9  C    6.937151   6.326286   1.555502   0.000000
    10  C    5.819195   5.152618   2.539248   1.502139   0.000000
    11  C    4.818412   3.963674   3.554869   2.629017   1.383489
    12  N    5.876408   5.358190   3.291390   2.567581   1.404771
    13  C    4.984483   4.439274   4.408650   3.704753   2.267496
    14  N    4.190688   3.390818   4.546325   3.756641   2.281845
    15  C    5.401222   6.096237   8.270310   8.435692   7.278854
    16  C    5.409978   5.917844   8.934857   8.845288   7.531744
    17  C    4.403773   4.668830   8.234439   7.965150   6.560331
    18  C    3.365047   3.497054   7.014480   6.739412   5.337040
    19  N    4.860110   4.863579   9.025344   8.546374   7.071065
    20  C    4.313438   3.980447   8.472381   7.847351   6.350842
    21  N    3.325378   2.957607   7.214329   6.677666   5.203174
    22  H    5.434692   5.584805   7.706045   8.147201   7.951810
    23  H    4.489877   4.436696   6.038062   6.398507   6.180304
    24  H    4.223644   4.687922   6.954365   7.520779   7.177468
    25  H    4.382545   4.123873   8.026177   8.010223   7.473464
    26  H    4.095465   4.371971   8.733309   8.923427   8.304949
    27  H    3.241212   2.188419   6.891095   6.435724   5.544132
    28  H    2.117227   3.175244   7.764801   8.073276   7.226408
    29  H    1.076564   2.165440   7.237433   7.264655   6.081278
    30  H    6.214055   5.951369   1.096528   2.203248   2.807091
    31  H    7.938430   7.594718   1.094142   2.183854   3.475738
    32  H    7.064133   6.863732   1.097214   2.212275   2.837636
    33  H    7.132225   6.401242   2.175181   1.095637   2.121475
    34  H    7.876908   7.244029   2.192203   1.098065   2.144459
    35  H    4.813262   3.825509   3.929184   3.039367   2.208364
    36  H    6.691857   6.278780   3.394682   2.858602   2.153345
    37  H    5.205210   4.801786   5.294843   4.682108   3.301545
    38  H    5.532368   6.087600   7.405611   7.577532   6.480692
    39  H    4.680442   5.553383   8.093440   8.365067   7.246077
    40  H    6.381166   7.147240   9.061138   9.311169   8.217173
    41  H    5.656273   6.278764   9.867796   9.803574   8.476223
    42  H    6.372417   6.753066   9.322347   9.153548   7.844834
    43  H    3.127402   3.411912   6.183381   6.093229   4.792516
    44  H    5.751987   5.780820   9.993210   9.488022   8.009431
    45  H    4.922153   4.390412   9.094919   8.330853   6.837892
    46  O    4.404834   3.078391   6.899462   5.938901   4.755957
    47  H    4.896940   3.601280   7.869898   6.879553   5.709536
    48  H    4.830960   3.496664   6.519495   5.515590   4.503043
    49  Ni   3.010810   1.960592   6.260354   5.582411   4.191471
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204122   0.000000
    13  C    2.214165   1.366309   0.000000
    14  N    1.407440   2.209127   1.347127   0.000000
    15  C    7.121419   6.277973   5.449938   6.008366   0.000000
    16  C    7.193088   6.515455   5.454593   5.909678   1.543157
    17  C    6.035182   5.669843   4.451879   4.692055   2.553718
    18  C    4.733752   4.603923   3.379956   3.439288   3.088106
    19  N    6.386880   6.252200   4.927878   4.992178   3.881740
    20  C    5.491687   5.730259   4.364094   4.134318   4.801600
    21  N    4.332456   4.673522   3.334257   2.994291   4.460252
    22  H    7.195466   8.815412   8.661215   7.675469  10.160634
    23  H    5.457525   7.075837   6.988791   6.023272   9.067086
    24  H    6.497100   7.823583   7.606880   6.777403   8.526291
    25  H    6.379476   8.289610   7.848517   6.651402   9.708006
    26  H    7.273035   8.924442   8.388941   7.323932   9.200007
    27  H    4.232595   6.219616   5.573569   4.269099   8.252130
    28  H    6.349716   7.441670   6.771612   6.015463   6.472706
    29  H    5.219213   5.892182   4.922767   4.386409   4.391800
    30  H    3.440019   3.656434   4.520816   4.423007   8.034726
    31  H    4.494897   4.273602   5.453288   5.578847   9.281028
    32  H    3.966947   3.102100   4.249877   4.677785   7.633526
    33  H    2.789804   3.422810   4.377875   4.123395   9.243718
    34  H    3.396588   2.817362   4.087896   4.378565   8.905885
    35  H    1.077439   3.257747   3.241607   2.190601   7.890561
    36  H    3.186598   1.015555   2.121608   3.184501   6.384140
    37  H    3.262268   2.167939   1.077247   2.167094   4.734380
    38  H    6.488888   5.406405   4.717662   5.450360   1.097491
    39  H    6.991064   6.414101   5.599429   5.961850   1.097753
    40  H    8.144532   7.168544   6.422521   7.057544   1.093493
    41  H    8.037690   7.525902   6.421839   6.746171   2.170398
    42  H    7.615102   6.703584   5.684449   6.309341   2.167863
    43  H    4.324784   4.105243   3.077289   3.206673   2.976127
    44  H    7.344172   7.141979   5.829068   5.943039   4.336223
    45  H    5.886174   6.320413   4.970555   4.602037   5.852343
    46  O    3.423780   5.159597   4.320412   3.085495   7.962798
    47  H    4.393176   6.073870   5.177391   4.000247   8.518911
    48  H    3.189843   5.143474   4.527194   3.251188   8.572399
    49  Ni   2.990144   4.188520   3.075797   2.011302   5.974222
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506897   0.000000
    18  C    2.649672   1.388596   0.000000
    19  N    2.557162   1.404350   2.212045   0.000000
    20  C    3.703895   2.268907   2.229406   1.361561   0.000000
    21  N    3.763320   2.274817   1.412778   2.196488   1.344181
    22  H   10.602602   9.740129   8.560504  10.262418   9.541322
    23  H    9.499897   8.567000   7.291485   9.115713   8.346554
    24  H    9.079119   8.349141   7.219415   9.023981   8.466709
    25  H    9.786236   8.687269   7.541670   8.893808   7.984352
    26  H    9.368445   8.458661   7.457797   8.781551   8.088352
    27  H    8.063119   6.744586   5.551823   6.747167   5.640897
    28  H    6.783245   6.092873   5.209907   6.691258   6.318551
    29  H    4.421374   3.558639   2.685789   4.186245   3.919644
    30  H    8.725775   7.997069   6.720207   8.811354   8.235072
    31  H    9.994386   9.322545   8.107069  10.117512   9.553213
    32  H    8.400034   7.854628   6.735069   8.751500   8.353627
    33  H    9.584608   8.599009   7.316993   9.081134   8.254019
    34  H    9.291768   8.463890   7.326370   9.014738   8.358940
    35  H    7.928801   6.699949   5.363564   6.960131   5.945032
    36  H    6.727773   6.068138   5.145323   6.733166   6.367867
    37  H    4.616312   3.700606   2.874412   4.192519   3.849898
    38  H    2.198124   2.843327   3.053705   4.192579   4.940873
    39  H    2.197790   2.846407   3.077373   4.182713   4.940799
    40  H    2.172349   3.485264   4.166282   4.709527   5.754143
    41  H    1.099151   2.135945   3.343003   2.832031   4.064015
    42  H    1.099214   2.135495   3.325162   2.850878   4.069005
    43  H    3.090326   2.226450   1.076283   3.268541   3.250742
    44  H    2.842427   2.157034   3.196263   1.016020   2.110214
    45  H    4.675277   3.302686   3.279894   2.162775   1.078403
    46  O    7.447365   5.967550   4.902959   5.626639   4.311043
    47  H    7.864811   6.362655   5.435635   5.826569   4.472068
    48  H    8.169747   6.716734   5.569663   6.472144   5.179968
    49  Ni   5.557268   4.125515   2.947620   4.080198   2.952345
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.448228   0.000000
    23  H    7.160916   1.773769   0.000000
    24  H    7.332916   1.766943   1.778236   0.000000
    25  H    7.069123   2.499260   2.542655   3.102991   0.000000
    26  H    7.223648   2.511125   3.106059   2.561534   1.757443
    27  H    4.754218   4.800346   3.742832   4.627781   2.810477
    28  H    5.401602   4.211296   3.882740   2.848795   3.861141
    29  H    3.013850   6.305482   5.379390   4.930116   5.421946
    30  H    6.924612   6.635740   4.989122   5.870958   7.069975
    31  H    8.297378   8.108064   6.519398   7.498939   8.623423
    32  H    7.122975   8.285624   6.643565   7.335163   8.643477
    33  H    7.090895   7.796296   6.080244   7.403708   7.606627
    34  H    7.272876   9.236015   7.491457   8.610469   9.073493
    35  H    4.808185   6.542357   4.835222   6.077496   5.617496
    36  H    5.385506   9.598967   7.866338   8.547602   9.217159
    37  H    3.015313   9.386399   7.775059   8.222761   8.519683
    38  H    4.424364  10.095948   8.866281   8.480683   9.720410
    39  H    4.441437   9.267406   8.281184   7.604518   8.917415
    40  H    5.518153  11.000100   9.969290   9.321466  10.661027
    41  H    4.314048  10.868804   9.909584   9.349105  10.005921
    42  H    4.301287  11.575985  10.399363  10.066748  10.721149
    43  H    2.189818   7.972406   6.655227   6.549291   7.234040
    44  H    3.170153  11.170424  10.075236   9.937519   9.742654
    45  H    2.171458   9.948285   8.788901   9.022734   8.176451
    46  O    3.692962   7.397156   6.071004   7.027718   5.511043
    47  H    4.119795   7.862347   6.680927   7.598126   5.767176
    48  H    4.458255   7.112864   5.743260   6.900189   5.309956
    49  Ni   1.921885   7.211348   5.816076   6.377430   5.696430
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.884730   0.000000
    28  H    2.820550   4.212568   0.000000
    29  H    4.965852   4.251837   2.560478   0.000000
    30  H    7.716121   6.174739   6.828402   6.561194   0.000000
    31  H    9.384549   7.686811   8.599972   8.251756   1.773114
    32  H    9.183802   7.446681   7.895609   7.174764   1.777083
    33  H    8.691020   6.133915   8.193007   7.605554   2.534342
    34  H   10.007975   7.392320   9.099230   8.137021   3.105856
    35  H    6.699481   3.543593   6.192609   5.415496   3.641235
    36  H    9.794810   7.218863   8.193026   6.606749   3.970313
    37  H    8.915390   6.210020   7.062481   4.935022   5.429095
    38  H    9.365003   8.159766   6.708946   4.627469   7.268392
    39  H    8.289987   7.708136   5.514123   3.652924   7.719466
    40  H   10.054916   9.309584   7.275542   5.348975   8.854342
    41  H    9.441678   8.431302   6.856771   4.632579   9.585621
    42  H   10.387995   8.844434   7.838543   5.426125   9.233703
    43  H    7.126014   5.450515   4.787087   2.475215   5.843246
    44  H    9.581583   7.613176   7.505139   5.053364   9.807187
    45  H    8.402775   5.727539   6.922088   4.690579   8.874835
    46  O    6.522345   2.712620   6.168726   5.015848   6.568660
    47  H    6.778492   3.071399   6.611583   5.504067   7.533550
    48  H    6.517037   2.637195   6.427921   5.541215   6.191968
    49  Ni   6.245965   3.114417   5.045855   3.330977   5.889116
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.768293   0.000000
    33  H    2.496402   3.099344   0.000000
    34  H    2.512545   2.565946   1.757516   0.000000
    35  H    4.740574   4.559109   2.803521   3.897012   0.000000
    36  H    4.268704   2.943222   3.858479   2.795003   4.213868
    37  H    6.337180   4.974979   5.417576   4.956256   4.252954
    38  H    8.399456   6.708984   8.445639   7.979762   7.340042
    39  H    9.095686   7.527541   9.106029   8.952574   7.656478
    40  H   10.033591   8.346447  10.162773   9.734899   8.935625
    41  H   10.929874   9.363188  10.499803  10.299253   8.696363
    42  H   10.368163   8.729966   9.944087   9.481111   8.427108
    43  H    7.265468   5.861288   6.718804   6.734205   4.989847
    44  H   11.083181   9.691178  10.031937   9.910088   7.917020
    45  H   10.154605   9.063590   8.639127   8.815462   6.227310
    46  O    7.780422   7.353001   5.758775   6.611435   3.066566
    47  H    8.735587   8.331946   6.656901   7.519320   4.005322
    48  H    7.319431   7.092426   5.186689   6.203671   2.593890
    49  Ni   7.281126   6.451597   5.745902   6.302755   3.145770
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.565725   0.000000
    38  H    5.412018   4.009312   0.000000
    39  H    6.628162   5.055085   1.785334   0.000000
    40  H    7.170365   5.671951   1.766538   1.766776   0.000000
    41  H    7.786392   5.622510   3.093387   2.534383   2.487627
    42  H    6.799098   4.722471   2.533661   3.091353   2.482960
    43  H    4.618767   2.762068   2.730339   2.785715   4.059035
    44  H    7.568872   5.028683   4.759310   4.740828   4.994823
    45  H    7.001021   4.539027   5.999474   5.997418   6.776256
    46  O    6.143438   4.833561   7.741676   7.770112   9.052419
    47  H    7.040263   5.587878   8.385136   8.334626   9.596971
    48  H    6.135509   5.203367   8.277185   8.349530   9.665116
    49  Ni   5.123601   3.388111   5.771162   5.774723   7.066298
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759617   0.000000
    43  H    3.852346   3.815761   0.000000
    44  H    2.864100   2.898121   4.229203   0.000000
    45  H    4.939079   4.946572   4.263578   2.547368   0.000000
    46  O    7.969175   7.946749   5.131066   6.412723   4.120340
    47  H    8.293764   8.348860   5.800745   6.507317   4.058648
    48  H    8.737348   8.674039   5.659787   7.286900   5.029992
    49  Ni   6.129995   6.131215   3.134335   5.005049   3.254626
                   46         47         48         49
    46  O    0.000000
    47  H    0.980803   0.000000
    48  H    0.927698   1.555200   0.000000
    49  Ni   2.003809   2.695574   2.634584   0.000000
 Stoichiometry    C15H26N6NiO(2+)
 Framework group  C1[X(C15H26N6NiO)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.492359   -2.718752    1.784889
      2          6           0       -3.732297   -3.498398    0.672357
      3          6           0       -2.386372   -2.897853    0.375197
      4          6           0       -1.943893   -2.098538   -0.665038
      5          7           0       -1.293293   -2.967673    1.252296
      6          6           0       -0.253906   -2.229650    0.765992
      7          7           0       -0.634002   -1.659996   -0.389992
      8          6           0       -2.911975    4.093943    1.970446
      9          6           0       -2.584625    4.297238    0.463430
     10          6           0       -1.464680    3.410306   -0.000786
     11          6           0       -1.476979    2.202474   -0.675348
     12          7           0       -0.111068    3.626991    0.306076
     13          6           0        0.641670    2.585744   -0.158670
     14          7           0       -0.171197    1.681026   -0.737881
     15          6           0        4.143209   -0.083346    3.053339
     16          6           0        4.772248   -0.456691    1.694569
     17          6           0        3.784248   -0.485259    0.557124
     18          6           0        2.424556   -0.211312    0.490869
     19          7           0        4.144049   -0.828987   -0.756113
     20          6           0        3.058177   -0.760991   -1.574713
     21          7           0        1.995019   -0.383443   -0.843976
     22          1           0       -5.473001   -3.174064    1.951320
     23          1           0       -4.647836   -1.670080    1.500329
     24          1           0       -3.952946   -2.738864    2.740068
     25          1           0       -4.327506   -3.488679   -0.247580
     26          1           0       -3.621808   -4.551733    0.960936
     27          1           0       -2.483381   -1.814667   -1.549756
     28          1           0       -1.277367   -3.495382    2.119911
     29          1           0        0.705544   -2.132374    1.244513
     30          1           0       -3.200531    3.056358    2.176666
     31          1           0       -3.745090    4.741757    2.259242
     32          1           0       -2.058014    4.346143    2.611557
     33          1           0       -3.477056    4.069342   -0.129909
     34          1           0       -2.340154    5.349538    0.266845
     35          1           0       -2.333662    1.695461   -1.087547
     36          1           0        0.251548    4.443049    0.789720
     37          1           0        1.712940    2.516820   -0.068723
     38          1           0        3.693594    0.917515    3.028665
     39          1           0        3.376768   -0.808802    3.355572
     40          1           0        4.914026   -0.077864    3.828928
     41          1           0        5.255256   -1.440667    1.775974
     42          1           0        5.570556    0.261101    1.458451
     43          1           0        1.762244    0.105699    1.277783
     44          1           0        5.078950   -1.085126   -1.060498
     45          1           0        3.077422   -0.971699   -2.632155
     46          8           0       -0.942537   -0.182501   -3.072958
     47          1           0       -0.781462   -0.734837   -3.867283
     48          1           0       -1.793028    0.184308   -3.125290
     49         28           0        0.167343   -0.186113   -1.404603
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2024765      0.1696064      0.1256937
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       91 beta electrons
       nuclear repulsion energy      2216.5898973263 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13270 LenP2D=   52399.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.45D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Ni_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999857   -0.003921   -0.014356    0.008048 Ang=  -1.94 deg.
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 SCF Done:  E(RB3LYP) =  -1159.71230763     A.U. after   21 cycles
            NFock= 21  Conv=0.31D-08     -V/T= 2.0634
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13270 LenP2D=   52399.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000297285    0.000896195    0.000036444
      3        6           0.001068807    0.001025028    0.000017471
      4        6           0.000723204    0.001620044    0.004082896
      5        7           0.000369917   -0.002615147    0.004553174
      6        6          -0.002033285   -0.000242978    0.000863117
      7        7           0.001295210   -0.008073623   -0.018521479
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000164405   -0.000247657    0.000318303
     10        6           0.002251611   -0.000491333    0.000056627
     11        6           0.001201734   -0.002256175    0.000123627
     12        7          -0.000017817    0.003158119    0.001695471
     13        6          -0.003647622   -0.000962857    0.001340966
     14        7           0.004285574    0.002337282   -0.015981390
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000047146    0.000073089   -0.000182237
     17        6          -0.001068010    0.000109458    0.000874051
     18        6           0.005725335   -0.001417035   -0.007045968
     19        7           0.004214247   -0.000055451   -0.000720467
     20        6          -0.003099138    0.000333455   -0.000221053
     21        7          -0.011432350    0.004355019    0.019681383
     22        1          -0.000604220   -0.000317071    0.000141523
     23        1           0.000147836   -0.000897120   -0.000040255
     24        1           0.000168313   -0.000052003    0.000085415
     25        1           0.000346666   -0.000269329   -0.000021130
     26        1          -0.000066930   -0.000264848    0.000515091
     27        1          -0.000616479    0.000455572   -0.001405945
     28        1          -0.000304068    0.000321635   -0.000561997
     29        1          -0.000141287   -0.000718793   -0.000468074
     30        1          -0.000113270    0.000052542   -0.000326670
     31        1          -0.000435194    0.000367556    0.000232479
     32        1           0.000058560    0.000135059   -0.000003030
     33        1           0.000191646    0.000218415   -0.000594251
     34        1           0.000029925    0.000272513    0.000705090
     35        1          -0.000485589   -0.001213844    0.001251536
     36        1          -0.000309731   -0.000584242   -0.000314367
     37        1          -0.000355526    0.000287022   -0.000568893
     38        1           0.000024712   -0.000182679    0.000101518
     39        1           0.000116433    0.000337768   -0.000006072
     40        1           0.000458648   -0.000015763    0.000139707
     41        1           0.000190750   -0.000258666   -0.000131244
     42        1           0.000272201    0.000024125   -0.000414961
     43        1          -0.000548615    0.000341815   -0.000228022
     44        1          -0.000018951    0.000287761    0.000775503
     45        1          -0.000512272   -0.000328574    0.000275159
     46        8           0.035526223   -0.024224731   -0.004213683
     47        1           0.006941134    0.000322707    0.003589701
     48        1          -0.051032900    0.027004576    0.005689861
     49       28           0.011260265    0.001167659    0.007013692
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.051032900 RMS     0.006862224

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.057664870 RMS     0.004130657
 Search for a local minimum.
 Step number   3 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    2    3
 DE= -1.42D-02 DEPred=-1.69D-02 R= 8.38D-01
 TightC=F SS=  1.41D+00  RLast= 4.49D-01 DXNew= 8.4853D-01 1.3457D+00
 Trust test= 8.38D-01 RLast= 4.49D-01 DXMaxT set to 8.49D-01
 ITU=  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00718   0.00757
     Eigenvalues ---    0.00818   0.00914   0.01123   0.01196   0.01379
     Eigenvalues ---    0.01439   0.01443   0.01591   0.01678   0.01725
     Eigenvalues ---    0.01837   0.01863   0.01871   0.01907   0.01923
     Eigenvalues ---    0.01934   0.02010   0.02123   0.02133   0.02160
     Eigenvalues ---    0.02273   0.02281   0.02288   0.03148   0.03284
     Eigenvalues ---    0.03822   0.03886   0.04060   0.04365   0.04451
     Eigenvalues ---    0.05252   0.05296   0.05318   0.05329   0.05360
     Eigenvalues ---    0.05422   0.05553   0.05555   0.05574   0.06576
     Eigenvalues ---    0.07829   0.09361   0.09371   0.09554   0.10484
     Eigenvalues ---    0.11548   0.11694   0.11950   0.12825   0.12835
     Eigenvalues ---    0.13003   0.15706   0.15992   0.15995   0.15996
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16227   0.17291   0.18997   0.21219   0.22164
     Eigenvalues ---    0.22705   0.22754   0.22899   0.23060   0.23128
     Eigenvalues ---    0.23554   0.23666   0.23712   0.24672   0.24769
     Eigenvalues ---    0.24914   0.27353   0.27428   0.28013   0.31798
     Eigenvalues ---    0.31991   0.32109   0.33709   0.33717   0.33760
     Eigenvalues ---    0.33782   0.33843   0.33906   0.34021   0.34023
     Eigenvalues ---    0.34088   0.34097   0.34109   0.34205   0.34237
     Eigenvalues ---    0.34254   0.34391   0.35699   0.35997   0.36195
     Eigenvalues ---    0.36316   0.36339   0.36358   0.39334   0.39674
     Eigenvalues ---    0.40082   0.42800   0.42842   0.43079   0.45230
     Eigenvalues ---    0.45386   0.45422   0.45567   0.45580   0.45609
     Eigenvalues ---    0.49400   0.49591   0.49716   0.52906   0.54158
     Eigenvalues ---    0.54364   0.54949   0.641641000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.70142081D-02 EMin= 2.29999816D-03
 Quartic linear search produced a step of  0.12928.
 Iteration  1 RMS(Cart)=  0.11193233 RMS(Int)=  0.00200792
 Iteration  2 RMS(Cart)=  0.00552647 RMS(Int)=  0.00064534
 Iteration  3 RMS(Cart)=  0.00000239 RMS(Int)=  0.00064534
 New curvilinear step failed, DQL= 8.74D-05 SP=-3.17D-05.
 ITry= 1 IFail=1 DXMaxC= 4.55D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10215148 RMS(Int)=  0.00166975
 Iteration  2 RMS(Cart)=  0.00458598 RMS(Int)=  0.00054285
 New curvilinear step failed, DQL= 7.35D-05 SP=-2.69D-04.
 ITry= 2 IFail=1 DXMaxC= 4.15D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09233309 RMS(Int)=  0.00136224
 Iteration  2 RMS(Cart)=  0.00373268 RMS(Int)=  0.00045007
 New curvilinear step failed, DQL= 5.36D-05 SP=-7.30D-03.
 ITry= 3 IFail=1 DXMaxC= 3.76D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08247963 RMS(Int)=  0.00108577
 Iteration  2 RMS(Cart)=  0.00296682 RMS(Int)=  0.00036701
 New curvilinear step failed, DQL= 3.86D-05 SP=-1.23D-02.
 ITry= 4 IFail=1 DXMaxC= 3.37D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07259410 RMS(Int)=  0.00084071
 Iteration  2 RMS(Cart)=  0.00228870 RMS(Int)=  0.00029364
 New curvilinear step failed, DQL= 2.75D-05 SP=-1.50D-02.
 ITry= 5 IFail=1 DXMaxC= 2.98D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06268033 RMS(Int)=  0.00062746
 Iteration  2 RMS(Cart)=  0.00169864 RMS(Int)=  0.00022997
 New curvilinear step failed, DQL= 1.93D-05 SP=-1.56D-02.
 ITry= 6 IFail=1 DXMaxC= 2.59D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05274382 RMS(Int)=  0.00044645
 Iteration  2 RMS(Cart)=  0.00119695 RMS(Int)=  0.00017599
 New curvilinear step failed, DQL= 1.33D-05 SP=-1.38D-02.
 ITry= 7 IFail=1 DXMaxC= 2.21D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04279362 RMS(Int)=  0.00029822
 Iteration  2 RMS(Cart)=  0.00078401 RMS(Int)=  0.00013169
 New curvilinear step failed, DQL= 8.99D-06 SP=-1.04D-02.
 ITry= 8 IFail=1 DXMaxC= 1.82D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03284767 RMS(Int)=  0.00018364
 Iteration  2 RMS(Cart)=  0.00046020 RMS(Int)=  0.00009705
 New curvilinear step failed, DQL= 5.82D-06 SP=-7.06D-03.
 ITry= 9 IFail=1 DXMaxC= 1.43D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02295197 RMS(Int)=  0.00010434
 Iteration  2 RMS(Cart)=  0.00022607 RMS(Int)=  0.00007202
 New curvilinear step failed, DQL= 3.51D-06 SP=-3.80D-03.
 ITry=10 IFail=1 DXMaxC= 1.04D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.02277833 RMS(Int)=  0.02190748 XScale=  4.98628439
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.02275811 RMS(Int)=  0.01639132 XScale=  2.48694054
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.02267976 RMS(Int)=  0.01087404 XScale=  1.65483385
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.02249326 RMS(Int)=  0.00540616 XScale=  1.24012998
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.02202613 RMS(Int)=  0.00093516 XScale=  0.99389540
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00440523 RMS(Int)=  0.00432944 XScale=  1.18177724
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00437786 RMS(Int)=  0.00326331 XScale=  1.12889245
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00434102 RMS(Int)=  0.00221831 XScale=  1.08085528
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00428712 RMS(Int)=  0.00123664 XScale=  1.03724732
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00419436 RMS(Int)=  0.00065730 XScale=  0.99812762
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00083887 RMS(Int)=  0.00105935 XScale=  1.02919855
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00083424 RMS(Int)=  0.00089838 XScale=  1.02134243
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00082853 RMS(Int)=  0.00076399 XScale=  1.01370073
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00082112 RMS(Int)=  0.00067225 XScale=  1.00632303
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00081147 RMS(Int)=  0.00064205 XScale=  0.99937445
 RedQX1 iteration     3 Try  6 RMS(Cart)=  0.00009622 RMS(Int)=  0.00064095 XScale=  0.99974632
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00000174 RMS(Int)=  0.00064095 XScale=  0.99975171
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.00000174 RMS(Int)=  0.00064094 XScale=  0.99975682
 RedQX1 iteration     4 Try  3 RMS(Cart)=  0.00000174 RMS(Int)=  0.00064093 XScale=  0.99976156
 RedQX1 iteration     4 Try  4 RMS(Cart)=  0.00000174 RMS(Int)=  0.00064093 XScale=  0.99976573
 RedQX1 iteration     4 Try  5 RMS(Cart)=  0.00000175 RMS(Int)=  0.00064093 XScale=  0.99976878
 RedQX1 iteration     4 Try  6 RMS(Cart)=  0.00000020 RMS(Int)=  0.00064093 XScale=  0.99976767
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00064093 XScale=  0.99976768
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00002501 RMS(Int)=  0.00002952 XScale=  5.05384754
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00002497 RMS(Int)=  0.00002248 XScale=  2.52793520
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00002493 RMS(Int)=  0.00001563 XScale=  1.68600713
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00002488 RMS(Int)=  0.00000936 XScale=  1.26507998
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00002483 RMS(Int)=  0.00000593 XScale=  1.01254703
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000135 RMS(Int)=  0.00000593 XScale=  1.01271603
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523  -0.00067   0.00000   0.00000   0.00001  -6.39522
    Y1       -5.00424  -0.00197   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251   0.00095   0.00000   0.00000   0.00000   5.81251
    X8       -3.86641  -0.00060   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95290   0.00203   0.00000   0.00000   0.00000   7.95291
    Z8        5.10348   0.00054   0.00000   0.00000   0.00000   5.10348
   X15        9.87685   0.00180   0.00000   0.00000  -0.00001   9.87684
   Y15        0.52825  -0.00024   0.00000   0.00000   0.00000   0.52824
   Z15        4.60240   0.00070   0.00000   0.00000   0.00000   4.60240
    R1        2.94171  -0.00037   0.00041  -0.00056   0.00000   2.94171
    R2        2.06721   0.00069  -0.00030   0.00064   0.00035   2.06756
    R3        2.07428  -0.00087   0.00047  -0.00032   0.00015   2.07443
    R4        2.07331   0.00017  -0.00016  -0.00026  -0.00041   2.07290
    R5        2.84118  -0.00132   0.00027  -0.00152  -0.00090   2.84028
    R6        2.07065  -0.00022   0.00010  -0.00013  -0.00003   2.07063
    R7        2.07440   0.00038  -0.00018   0.00017   0.00000   2.07440
    R8        2.61629   0.00067   0.00003   0.00124   0.00108   2.61737
    R9        2.65168  -0.00050  -0.00020  -0.00187  -0.00194   2.64975
   R10        2.66162  -0.00160   0.00009  -0.00127  -0.00108   2.66054
   R11        2.03034   0.00151  -0.00097  -0.00009  -0.00106   2.02928
   R12        2.57828   0.00079  -0.00065  -0.00118  -0.00149   2.57679
   R13        1.91925  -0.00070   0.00041   0.00011   0.00052   1.91977
   R14        2.53905   0.00256   0.00005   0.00372   0.00386   2.54291
   R15        2.03441  -0.00035  -0.00011  -0.00090  -0.00101   2.03340
   R16        3.70498  -0.00223  -0.01705  -0.05581  -0.07273   3.63225
   R17        2.93947  -0.00049   0.00032  -0.00040  -0.00006   2.93941
   R18        2.07214  -0.00012   0.00003  -0.00017  -0.00014   2.07199
   R19        2.06763   0.00062  -0.00023   0.00055   0.00032   2.06795
   R20        2.07343   0.00009  -0.00010  -0.00012  -0.00021   2.07322
   R21        2.83863  -0.00114   0.00009   0.00011   0.00015   2.83878
   R22        2.07045  -0.00002   0.00004   0.00010   0.00014   2.07060
   R23        2.07504   0.00009  -0.00013  -0.00025  -0.00038   2.07467
   R24        2.61442  -0.00027  -0.00015   0.00027   0.00000   2.61441
   R25        2.65463  -0.00121   0.00003  -0.00164  -0.00163   2.65300
   R26        2.65968  -0.00282   0.00009  -0.00308  -0.00298   2.65669
   R27        2.03606   0.00078  -0.00029   0.00062   0.00033   2.03639
   R28        2.58195   0.00091  -0.00039   0.00058   0.00020   2.58215
   R29        1.91912  -0.00073   0.00038   0.00002   0.00041   1.91953
   R30        2.54570  -0.00090   0.00049   0.00060   0.00111   2.54681
   R31        2.03570  -0.00029  -0.00004  -0.00061  -0.00065   2.03505
   R32        3.80081  -0.00547  -0.01055  -0.05490  -0.06556   3.73525
   R33        2.91614  -0.00007  -0.00037  -0.00159  -0.00206   2.91408
   R34        2.07396  -0.00017   0.00007  -0.00018  -0.00012   2.07384
   R35        2.07445  -0.00030   0.00010  -0.00042  -0.00032   2.07414
   R36        2.06640   0.00046  -0.00019   0.00049   0.00030   2.06670
   R37        2.84762  -0.00126   0.00023  -0.00090  -0.00033   2.84729
   R38        2.07709   0.00032  -0.00005   0.00048   0.00043   2.07753
   R39        2.07721   0.00035  -0.00005   0.00056   0.00051   2.07772
   R40        2.62407  -0.00115   0.00073   0.00128   0.00261   2.62668
   R41        2.65384  -0.00129   0.00001  -0.00197  -0.00213   2.65171
   R42        2.66976  -0.00338   0.00072  -0.00237  -0.00117   2.66860
   R43        2.03388   0.00017  -0.00009   0.00010   0.00001   2.03389
   R44        2.57298   0.00250  -0.00142  -0.00089  -0.00259   2.57038
   R45        1.92000  -0.00045   0.00034   0.00030   0.00064   1.92064
   R46        2.54013   0.00068   0.00052   0.00274   0.00324   2.54337
   R47        2.03789  -0.00009   0.00000  -0.00015  -0.00015   2.03774
   R48        3.63184  -0.00652  -0.02408  -0.09201  -0.11566   3.51618
   R49        1.85345  -0.00299   0.00106  -0.00061   0.00045   1.85390
   R50        1.75310   0.05766  -0.01876   0.08061   0.06185   1.81495
   R51        3.78665   0.00242   0.01173   0.04636   0.05809   3.84474
    A1        1.91556  -0.00005  -0.00045  -0.00172  -0.00217   1.91339
    A2        1.94160  -0.00034   0.00038  -0.00028   0.00010   1.94170
    A3        1.95300  -0.00002   0.00026   0.00098   0.00124   1.95424
    A4        1.88610   0.00011  -0.00012  -0.00038  -0.00050   1.88561
    A5        1.87617   0.00010  -0.00005   0.00039   0.00033   1.87651
    A6        1.88899   0.00022  -0.00004   0.00103   0.00098   1.88997
    A7        1.95875  -0.00183   0.00018  -0.00321  -0.00239   1.95635
    A8        1.90747   0.00033  -0.00033  -0.00038  -0.00098   1.90649
    A9        1.91968   0.00061   0.00035   0.00171   0.00197   1.92165
   A10        1.89315   0.00043   0.00064   0.00218   0.00262   1.89577
   A11        1.92318   0.00079  -0.00054   0.00080   0.00005   1.92324
   A12        1.85865  -0.00025  -0.00031  -0.00099  -0.00121   1.85744
   A13        2.29858  -0.00127   0.00057  -0.00013   0.00002   2.29861
   A14        2.15787  -0.00074   0.00008  -0.00259  -0.00190   2.15598
   A15        1.82287   0.00197  -0.00069   0.00221   0.00131   1.82418
   A16        1.90738   0.00022  -0.00007   0.00098   0.00126   1.90864
   A17        2.22782   0.00038  -0.00020   0.00056   0.00005   2.22786
   A18        2.14781  -0.00062   0.00025  -0.00189  -0.00195   2.14586
   A19        1.92168  -0.00267   0.00119  -0.00367  -0.00246   1.91922
   A20        2.17979   0.00119  -0.00050   0.00163   0.00111   2.18090
   A21        2.18170   0.00149  -0.00068   0.00207   0.00136   2.18306
   A22        1.89704   0.00198  -0.00093   0.00463   0.00368   1.90073
   A23        2.17655  -0.00104   0.00082  -0.00147  -0.00068   2.17587
   A24        2.20959  -0.00094   0.00012  -0.00316  -0.00306   2.20653
   A25        1.87454  -0.00154   0.00044  -0.00466  -0.00448   1.87006
   A26        2.10962   0.00064   0.00174   0.00820   0.00844   2.11806
   A27        2.27619   0.00044  -0.00296  -0.01307  -0.01555   2.26064
   A28        1.94041  -0.00043   0.00041  -0.00053  -0.00011   1.94029
   A29        1.91620   0.00004  -0.00058  -0.00175  -0.00233   1.91388
   A30        1.95224   0.00003   0.00021   0.00102   0.00124   1.95348
   A31        1.88624   0.00014  -0.00012  -0.00016  -0.00028   1.88596
   A32        1.88854   0.00026   0.00013   0.00172   0.00185   1.89039
   A33        1.87791  -0.00001  -0.00008  -0.00030  -0.00038   1.87752
   A34        1.95966  -0.00247   0.00013   0.00031   0.00032   1.95998
   A35        1.90294   0.00046  -0.00059  -0.00283  -0.00345   1.89949
   A36        1.92362   0.00082   0.00059   0.00226   0.00293   1.92655
   A37        1.89348   0.00045   0.00013  -0.00202  -0.00186   1.89162
   A38        1.92252   0.00118  -0.00026   0.00249   0.00225   1.92478
   A39        1.85848  -0.00033  -0.00002  -0.00038  -0.00041   1.85806
   A40        2.29099  -0.00217  -0.00077  -0.00696  -0.00799   2.28300
   A41        2.16498   0.00077   0.00125   0.00565   0.00706   2.17204
   A42        1.82321   0.00135  -0.00057   0.00062   0.00011   1.82332
   A43        1.91439  -0.00025   0.00022   0.00142   0.00162   1.91601
   A44        2.21985   0.00023  -0.00206  -0.00661  -0.00910   2.21074
   A45        2.14878  -0.00002   0.00186   0.00454   0.00594   2.15473
   A46        1.91666  -0.00214   0.00089  -0.00222  -0.00136   1.91530
   A47        2.17978   0.00107  -0.00051   0.00094   0.00044   2.18022
   A48        2.18665   0.00108  -0.00036   0.00132   0.00097   2.18762
   A49        1.90247   0.00091  -0.00070   0.00210   0.00137   1.90384
   A50        2.17515  -0.00044   0.00055  -0.00042   0.00012   2.17527
   A51        2.20556  -0.00047   0.00016  -0.00167  -0.00152   2.20405
   A52        1.86701   0.00010   0.00011  -0.00210  -0.00200   1.86501
   A53        2.11160  -0.00637  -0.00166  -0.02199  -0.02437   2.08723
   A54        2.29751   0.00602   0.00115   0.01942   0.02031   2.31782
   A55        1.94748   0.00014   0.00025   0.00135   0.00160   1.94908
   A56        1.94673   0.00027   0.00029   0.00222   0.00251   1.94924
   A57        1.91601  -0.00027  -0.00032  -0.00212  -0.00243   1.91358
   A58        1.89951  -0.00020   0.00013  -0.00012   0.00001   1.89952
   A59        1.87566   0.00004  -0.00018  -0.00078  -0.00095   1.87470
   A60        1.87570   0.00001  -0.00022  -0.00074  -0.00095   1.87475
   A61        1.98445  -0.00213   0.00186   0.00306   0.00575   1.99020
   A62        1.90763   0.00088  -0.00004   0.00138   0.00119   1.90882
   A63        1.90413   0.00064  -0.00030   0.00107   0.00046   1.90460
   A64        1.90398   0.00059  -0.00072  -0.00191  -0.00291   1.90107
   A65        1.90330   0.00051  -0.00088  -0.00281  -0.00394   1.89935
   A66        1.85599  -0.00039  -0.00005  -0.00107  -0.00102   1.85498
   A67        2.31079  -0.00092   0.00203   0.00764   0.01064   2.32142
   A68        2.14422   0.00067  -0.00225  -0.00843  -0.01160   2.13262
   A69        1.82817   0.00025   0.00022   0.00077   0.00093   1.82910
   A70        1.89521   0.00280  -0.00161   0.00160  -0.00018   1.89503
   A71        2.24693  -0.00081   0.00069   0.00117   0.00190   2.24883
   A72        2.14076  -0.00200   0.00090  -0.00293  -0.00197   2.13879
   A73        1.92374  -0.00237   0.00118  -0.00204  -0.00072   1.92302
   A74        2.18658   0.00052  -0.00039  -0.00110  -0.00156   2.18503
   A75        2.17283   0.00184  -0.00080   0.00312   0.00225   2.17508
   A76        1.89438   0.00176  -0.00123   0.00305   0.00208   1.89647
   A77        2.17189  -0.00039   0.00029  -0.00061  -0.00044   2.17145
   A78        2.21687  -0.00137   0.00093  -0.00247  -0.00167   2.21520
   A79        1.88324  -0.00244   0.00144  -0.00339  -0.00212   1.88112
   A80        2.15584   0.01065   0.00802   0.06077   0.07021   2.22606
   A81        2.24263  -0.00817  -0.00936  -0.05650  -0.06727   2.17536
   A82        1.90450   0.00523  -0.00409   0.01211   0.00734   1.91183
   A83        2.19237  -0.00799  -0.00518  -0.04874  -0.05458   2.13779
   A84        2.15972   0.00323   0.01084   0.04959   0.05977   2.21949
   A85        2.04601   0.01140   0.01310   0.11771   0.12931   2.17532
   A86        1.73204  -0.00282  -0.00369  -0.02399  -0.02570   1.70634
   A87        1.77811  -0.00610  -0.00656  -0.05277  -0.05563   1.72249
   A88        1.73016  -0.00345  -0.00248  -0.01482  -0.01568   1.71448
   A89        1.75289  -0.00562  -0.00775  -0.06308  -0.06630   1.68659
   A90        2.44931   0.01137   0.01212   0.08650   0.09677   2.54608
    D1        3.11790  -0.00025   0.00036   0.00008   0.00040   3.11830
    D2        1.01701   0.00017  -0.00033  -0.00033  -0.00069   1.01632
    D3       -1.01762  -0.00007   0.00004   0.00010   0.00022  -1.01740
    D4        1.03141  -0.00014   0.00055   0.00185   0.00236   1.03377
    D5       -1.06948   0.00028  -0.00013   0.00144   0.00127  -1.06821
    D6       -3.10411   0.00003   0.00024   0.00187   0.00218  -3.10193
    D7       -1.08395  -0.00017   0.00016   0.00005   0.00017  -1.08379
    D8        3.09834   0.00024  -0.00053  -0.00036  -0.00092   3.09742
    D9        1.06371   0.00000  -0.00016   0.00007  -0.00001   1.06370
   D10       -1.79286   0.00097   0.00140   0.01925   0.02080  -1.77206
   D11        1.23906   0.00056   0.00082   0.01214   0.01316   1.25222
   D12        0.31631   0.00051   0.00152   0.01821   0.01982   0.33613
   D13       -2.93496   0.00010   0.00094   0.01110   0.01218  -2.92278
   D14        2.34463   0.00090   0.00121   0.01872   0.01990   2.36453
   D15       -0.90663   0.00048   0.00063   0.01161   0.01226  -0.89437
   D16        3.00958  -0.00128  -0.00192  -0.01471  -0.01651   2.99307
   D17       -0.11194   0.00009   0.00092   0.00529   0.00638  -0.10557
   D18       -0.03777  -0.00083  -0.00145  -0.00840  -0.00979  -0.04757
   D19        3.12389   0.00054   0.00140   0.01161   0.01310   3.13699
   D20       -3.04363   0.00092   0.00107   0.00907   0.01002  -3.03360
   D21        0.10363   0.00042   0.00026   0.00354   0.00379   0.10743
   D22        0.01348   0.00046   0.00068   0.00355   0.00412   0.01760
   D23       -3.12245  -0.00004  -0.00013  -0.00199  -0.00211  -3.12456
   D24        0.04938   0.00078   0.00175   0.01016   0.01188   0.06126
   D25       -2.88685   0.00276   0.00583   0.05434   0.06050  -2.82635
   D26       -3.11118  -0.00050  -0.00094  -0.00870  -0.00969  -3.12086
   D27        0.23578   0.00148   0.00314   0.03547   0.03893   0.27471
   D28        0.01697   0.00004   0.00037   0.00278   0.00326   0.02024
   D29       -3.12441  -0.00060  -0.00086  -0.00721  -0.00794  -3.13235
   D30       -3.13029   0.00054   0.00118   0.00832   0.00950  -3.12079
   D31        0.01152  -0.00010  -0.00004  -0.00167  -0.00171   0.00981
   D32       -0.04000  -0.00053  -0.00127  -0.00785  -0.00916  -0.04917
   D33        2.86962  -0.00277  -0.00517  -0.05416  -0.05908   2.81055
   D34        3.10137   0.00013  -0.00001   0.00239   0.00229   3.10366
   D35       -0.27219  -0.00212  -0.00391  -0.04392  -0.04762  -0.31981
   D36        1.52160  -0.00428  -0.00885  -0.10240  -0.11240   1.40920
   D37       -2.92310  -0.00640  -0.00954  -0.09709  -0.10684  -3.02995
   D38       -0.37107   0.00166  -0.00148  -0.04122  -0.04078  -0.41185
   D39       -1.36154  -0.00154  -0.00428  -0.04889  -0.05433  -1.41587
   D40        0.47694  -0.00366  -0.00497  -0.04358  -0.04877   0.42816
   D41        3.02897   0.00440   0.00309   0.01229   0.01729   3.04626
   D42       -1.03386   0.00031  -0.00019   0.00152   0.00134  -1.03252
   D43        1.06497  -0.00039  -0.00035  -0.00274  -0.00310   1.06187
   D44        3.09900  -0.00006  -0.00038  -0.00357  -0.00395   3.09504
   D45       -3.12018   0.00039   0.00007   0.00318   0.00327  -3.11691
   D46       -1.02135  -0.00031  -0.00009  -0.00107  -0.00118  -1.02253
   D47        1.01268   0.00002  -0.00012  -0.00190  -0.00203   1.01065
   D48        1.07956   0.00036   0.00041   0.00406   0.00450   1.08406
   D49       -3.10479  -0.00034   0.00026  -0.00019   0.00005  -3.10474
   D50       -1.07077  -0.00001   0.00023  -0.00102  -0.00080  -1.07156
   D51        1.72431  -0.00155  -0.00309  -0.03623  -0.03937   1.68493
   D52       -1.30562  -0.00091  -0.00181  -0.02670  -0.02865  -1.33427
   D53       -0.37999  -0.00087  -0.00252  -0.03153  -0.03402  -0.41401
   D54        2.87326  -0.00023  -0.00124  -0.02199  -0.02329   2.84997
   D55       -2.40793  -0.00138  -0.00242  -0.03129  -0.03370  -2.44164
   D56        0.84532  -0.00074  -0.00114  -0.02175  -0.02298   0.82234
   D57       -3.01442   0.00142   0.00224   0.00919   0.01144  -3.00297
   D58        0.10756  -0.00066  -0.00328  -0.02751  -0.03045   0.07711
   D59        0.03168   0.00088   0.00123   0.00139   0.00278   0.03446
   D60       -3.12953  -0.00119  -0.00429  -0.03531  -0.03911   3.11455
   D61        3.04702  -0.00128  -0.00162  -0.00674  -0.00844   3.03858
   D62       -0.10831  -0.00060  -0.00061  -0.00418  -0.00477  -0.11308
   D63       -0.00797  -0.00058  -0.00058   0.00119   0.00053  -0.00743
   D64        3.11989   0.00010   0.00043   0.00375   0.00420   3.12409
   D65       -0.04442  -0.00085  -0.00146  -0.00338  -0.00502  -0.04945
   D66        2.98380  -0.00226  -0.00508  -0.03897  -0.04344   2.94036
   D67        3.11583   0.00113   0.00374   0.03168   0.03545  -3.13191
   D68       -0.13914  -0.00029   0.00011  -0.00391  -0.00297  -0.14210
   D69       -0.01963   0.00008  -0.00030  -0.00338  -0.00372  -0.02336
   D70        3.12055   0.00089   0.00106   0.00473   0.00607   3.12662
   D71        3.13576  -0.00061  -0.00131  -0.00595  -0.00740   3.12836
   D72       -0.00725   0.00020   0.00005   0.00216   0.00239  -0.00485
   D73        0.03857   0.00049   0.00104   0.00409   0.00527   0.04385
   D74       -2.97289   0.00333   0.00540   0.04899   0.05532  -2.91756
   D75       -3.10158  -0.00033  -0.00035  -0.00420  -0.00472  -3.10630
   D76        0.17015   0.00250   0.00401   0.04070   0.04533   0.21548
   D77       -1.08010   0.00417   0.00751   0.07771   0.08740  -0.99270
   D78       -2.91969   0.00594   0.00901   0.07794   0.08707  -2.83262
   D79        0.82713  -0.00220   0.00071   0.02084   0.01943   0.84656
   D80        1.91620   0.00157   0.00275   0.02935   0.03415   1.95036
   D81        0.07662   0.00334   0.00425   0.02958   0.03382   0.11044
   D82       -2.45975  -0.00480  -0.00404  -0.02752  -0.03382  -2.49357
   D83       -1.06016   0.00006  -0.00012  -0.00126  -0.00134  -1.06150
   D84        3.09108   0.00012  -0.00044  -0.00191  -0.00244   3.08864
   D85        1.06834  -0.00027  -0.00019  -0.00200  -0.00215   1.06619
   D86        1.06849   0.00009   0.00044   0.00113   0.00162   1.07011
   D87       -1.06346   0.00015   0.00012   0.00048   0.00051  -1.06295
   D88       -3.08620  -0.00024   0.00036   0.00039   0.00081  -3.08539
   D89       -3.13764   0.00010   0.00015   0.00024   0.00043  -3.13721
   D90        1.01360   0.00015  -0.00017  -0.00042  -0.00068   1.01292
   D91       -1.00914  -0.00023   0.00007  -0.00050  -0.00038  -1.00952
   D92        0.02967  -0.00023  -0.00013  -0.00159  -0.00178   0.02789
   D93       -3.11749  -0.00050  -0.00083  -0.00653  -0.00761  -3.12510
   D94        2.16364  -0.00011   0.00057   0.00088   0.00156   2.16520
   D95       -0.98352  -0.00039  -0.00013  -0.00407  -0.00427  -0.98779
   D96       -2.09929   0.00003  -0.00038  -0.00299  -0.00339  -2.10268
   D97        1.03674  -0.00025  -0.00108  -0.00794  -0.00922   1.02751
   D98        3.13022  -0.00049  -0.00097  -0.00447  -0.00570   3.12451
   D99        0.01414   0.00006   0.00037   0.00310   0.00362   0.01777
   D100      -0.00654  -0.00025  -0.00036  -0.00015  -0.00056  -0.00710
   D101      -3.12261   0.00030   0.00098   0.00742   0.00876  -3.11385
   D102      -3.13338   0.00042   0.00080   0.00319   0.00413  -3.12925
   D103       0.00015   0.00014   0.00019   0.00128   0.00159   0.00174
   D104       0.00396   0.00020   0.00026  -0.00056  -0.00024   0.00372
   D105       3.13749  -0.00008  -0.00035  -0.00247  -0.00278   3.13471
   D106       0.00697   0.00019   0.00035   0.00077   0.00116   0.00813
   D107       3.09476   0.00068   0.00148   0.01475   0.01748   3.11225
   D108       3.12493  -0.00031  -0.00089  -0.00618  -0.00739   3.11753
   D109      -0.07047   0.00019   0.00025   0.00780   0.00893  -0.06154
   D110       0.00028  -0.00010  -0.00005   0.00106   0.00098   0.00126
   D111       3.13319  -0.00029  -0.00063  -0.00148  -0.00196   3.13123
   D112      -3.13332   0.00019   0.00055   0.00298   0.00353  -3.12980
   D113      -0.00042   0.00000  -0.00002   0.00043   0.00058   0.00017
   D114      -0.00440  -0.00005  -0.00018  -0.00112  -0.00131  -0.00571
   D115      -3.08868  -0.00135  -0.00231  -0.02089  -0.02250  -3.11118
   D116      -3.13702   0.00014   0.00042   0.00150   0.00172  -3.13530
   D117       0.06189  -0.00116  -0.00171  -0.01828  -0.01947   0.04241
   D118      -1.11562  -0.00659  -0.00905  -0.08996  -0.09891  -1.21453
   D119       0.97374   0.00365   0.00300   0.02290   0.02520   0.99894
   D120       3.04655  -0.00179  -0.00347  -0.03797  -0.04156   3.00498
   D121       1.96055  -0.00561  -0.00700  -0.07009  -0.07686   1.88368
   D122      -2.23328   0.00462   0.00505   0.04277   0.04724  -2.18603
   D123      -0.16047  -0.00082  -0.00142  -0.01810  -0.01951  -0.17999
   D124      -1.49912   0.00347   0.00402   0.03514   0.04100  -1.45812
   D125       2.67327  -0.00473  -0.00482  -0.05124  -0.05830   2.61497
   D126       0.60767  -0.00009  -0.00034  -0.00643  -0.00649   0.60118
   D127       1.36961   0.00665   0.01062   0.10257   0.11512   1.48472
   D128      -0.74118  -0.00156   0.00177   0.01620   0.01581  -0.72537
   D129      -2.80678   0.00308   0.00626   0.06101   0.06762  -2.73916
         Item               Value     Threshold  Converged?
 Maximum Force            0.057665     0.000450     NO 
 RMS     Force            0.004193     0.000300     NO 
 Maximum Displacement     0.454838     0.001800     NO 
 RMS     Displacement     0.111741     0.001200     NO 
 Predicted change in Energy=-1.081366D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384202   -2.648129    3.075849
      2          6           0       -2.931370   -3.437795    1.813058
      3          6           0       -1.697444   -2.847839    1.189826
      4          6           0       -1.523202   -2.035933    0.081306
      5          7           0       -0.421098   -2.938415    1.763292
      6          6           0        0.466865   -2.195808    1.042600
      7          7           0       -0.185977   -1.598630    0.028722
      8          6           0       -2.046018    4.208497    2.700645
      9          6           0       -2.068345    4.384862    1.155368
     10          6           0       -1.044227    3.526633    0.468865
     11          6           0       -1.159527    2.283719   -0.127714
     12          7           0        0.330669    3.807963    0.430441
     13          6           0        0.998000    2.769486   -0.155499
     14          7           0        0.114841    1.803473   -0.476708
     15          6           0        5.226598    0.279534    2.435484
     16          6           0        5.489483   -0.154244    0.979222
     17          6           0        4.246845   -0.243724    0.131839
     18          6           0        2.904832    0.013146    0.386895
     19          7           0        4.286366   -0.641134   -1.213353
     20          6           0        3.034783   -0.621008   -1.745562
     21          7           0        2.169241   -0.221409   -0.795514
     22          1           0       -4.295989   -3.096098    3.482095
     23          1           0       -3.599649   -1.599425    2.833286
     24          1           0       -2.624973   -2.669386    3.867288
     25          1           0       -3.737847   -3.425796    1.071390
     26          1           0       -2.760146   -4.491601    2.068343
     27          1           0       -2.267098   -1.726930   -0.628829
     28          1           0       -0.192932   -3.477611    2.593505
     29          1           0        1.514786   -2.104862    1.269387
     30          1           0       -2.238701    3.166726    2.983121
     31          1           0       -2.822933    4.832013    3.153576
     32          1           0       -1.084374    4.510819    3.133628
     33          1           0       -3.059779    4.105449    0.781770
     34          1           0       -1.921361    5.439664    0.888726
     35          1           0       -2.065823    1.716832   -0.263797
     36          1           0        0.759641    4.660476    0.778283
     37          1           0        2.061978    2.740299   -0.319264
     38          1           0        4.770261    1.276338    2.485377
     39          1           0        4.578114   -0.433720    2.960302
     40          1           0        6.172822    0.325048    2.981981
     41          1           0        5.994822   -1.130590    0.975208
     42          1           0        6.187017    0.555815    0.512180
     43          1           0        2.445349    0.364579    1.294510
     44          1           0        5.126846   -0.898196   -1.723745
     45          1           0        2.802764   -0.876460   -2.767178
     46          8           0       -1.203592   -0.107289   -2.370471
     47          1           0       -1.198769   -0.681141   -3.166155
     48          1           0       -2.071986    0.289385   -2.265760
     49         28           0        0.329073   -0.081194   -1.032691
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.556686   0.000000
     3  C    2.538134   1.503011   0.000000
     4  C    3.578463   2.635739   1.385052   0.000000
     5  N    3.253776   2.559946   1.402186   2.204129   0.000000
     6  C    4.378289   3.699208   2.265182   2.215855   1.363577
     7  N    4.540383   3.755472   2.278863   1.407896   2.204323
     8  C    6.996059   7.748383   7.224677   6.791699   7.389002
     9  C    7.408285   7.897552   7.242287   6.532794   7.530829
    10  C    7.099263   7.339715   6.448284   5.596584   6.622740
    11  C    6.287696   6.296169   5.325237   4.339970   5.602844
    12  N    7.904403   8.065578   6.999258   6.140835   6.917751
    13  C    7.680876   7.605623   6.374140   5.431812   6.186739
    14  N    6.684364   6.480225   5.262738   4.211365   5.271654
    15  C    9.117409   8.986567   7.698992   7.514209   6.534792
    16  C    9.452915   9.076771   7.678003   7.316062   6.580376
    17  C    8.525330   8.034635   6.575357   6.042186   5.631402
    18  C    7.339266   6.928506   5.478218   4.888721   4.654890
    19  N    9.014594   8.311209   6.815482   6.113321   6.024793
    20  C    8.280012   7.496203   5.997437   5.110253   5.442936
    21  N    7.191464   6.570086   5.078480   4.206596   4.543069
    22  H    1.094105   2.182802   3.473984   4.514162   4.241925
    23  H    1.097740   2.206142   2.806757   3.474991   3.611228
    24  H    1.096930   2.214541   2.839183   3.993598   3.058797
    25  H    2.178919   1.095728   2.123984   2.795825   3.423024
    26  H    2.191553   1.097723   2.145480   3.392441   2.824286
    27  H    3.977584   3.054690   2.210984   1.073851   3.255404
    28  H    3.332402   2.847758   2.151855   3.187350   1.015896
    29  H    5.249622   4.673392   3.297993   3.262769   2.164809
    30  H    5.927335   6.743036   6.299512   6.000010   6.485708
    31  H    7.501572   8.378453   8.006445   7.635235   8.251136
    32  H    7.519514   8.266545   7.635711   7.236657   7.603213
    33  H    7.139949   7.614498   7.097231   6.369324   7.585647
    34  H    8.505046   8.982415   8.295993   7.529608   8.556159
    35  H    5.651924   5.624294   4.804680   3.807463   5.337185
    36  H    8.710107   8.959705   7.910843   7.109082   7.752905
    37  H    8.379906   8.224912   6.902021   5.985513   6.538387
    38  H    9.068923   9.054843   7.779363   7.507221   6.725753
    39  H    8.265316   8.169027   6.953070   6.934102   5.718257
    40  H   10.009261   9.920266   8.672953   8.556689   7.457558
    41  H    9.730453   9.257543   7.884539   7.624919   6.712178
    42  H   10.413736  10.039233   8.614452   8.145569   7.579058
    43  H    6.799503   6.605759   5.243407   4.794134   4.398414
    44  H    9.926546   9.159333   7.672088   6.983967   6.863061
    45  H    8.692429   7.772985   6.308414   5.307751   5.930439
    46  O    6.393225   5.619555   4.519980   3.135765   5.071052
    47  H    6.899839   5.949253   4.890586   3.533656   5.477181
    48  H    6.235679   5.591705   4.682257   3.349177   5.420091
    49  Ni   6.103907   5.476820   4.086647   2.914262   4.067431
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.345650   0.000000
     8  C    7.076639   6.657450   0.000000
     9  C    7.053030   6.372975   1.555469   0.000000
    10  C    5.946335   5.215231   2.539560   1.502218   0.000000
    11  C    4.907234   4.005609   3.534155   2.624319   1.383487
    12  N    6.036436   5.446058   3.311026   2.571692   1.403910
    13  C    5.135337   4.529478   4.415242   3.705440   2.265788
    14  N    4.292606   3.452571   4.533103   3.754137   2.281848
    15  C    5.542788   6.214174   8.270308   8.468093   7.330381
    16  C    5.422056   5.933005   8.875843   8.817895   7.516561
    17  C    4.350674   4.636412   8.125341   7.896395   6.505738
    18  C    3.354566   3.504170   6.889508   6.665954   5.286433
    19  N    4.700523   4.739346   8.884672   8.441198   6.972472
    20  C    4.104637   3.804882   8.301049   7.714665   6.224544
    21  N    3.189828   2.850115   7.043834   6.555975   5.096356
    22  H    5.426457   5.573185   7.683108   8.144987   7.969572
    23  H    4.483165   4.418001   6.013595   6.400937   6.196543
    24  H    4.214570   4.672238   7.000109   7.578045   7.241456
    25  H    4.381016   4.128132   7.987439   7.987532   7.480300
    26  H    4.091017   4.376721   8.752228   8.950068   8.354327
    27  H    3.238530   2.186298   6.809080   6.369997   5.504568
    28  H    2.117465   3.179423   7.907064   8.209988   7.368733
    29  H    1.076030   2.165205   7.388256   7.414064   6.237236
    30  H    6.312090   5.970826   1.096452   2.203080   2.806739
    31  H    8.041720   7.620460   1.094310   2.182242   3.474979
    32  H    7.194275   6.911796   1.097102   2.213047   2.840985
    33  H    7.225724   6.431355   2.172650   1.095713   2.120232
    34  H    8.001733   7.299914   2.194165   1.097866   2.146004
    35  H    4.840448   3.822522   3.872557   3.021989   2.203595
    36  H    6.867621   6.374358   3.430960   2.866297   2.152970
    37  H    5.363228   4.899050   5.305760   4.683876   3.299694
    38  H    5.714597   6.234171   7.423312   7.628786   6.552741
    39  H    4.866714   5.713820   8.093005   8.405471   7.314532
    40  H    6.532523   7.270254   9.094485   9.366719   8.285632
    41  H    5.630056   6.270340   9.805003   9.770739   8.455432
    42  H    6.369687   6.744658   9.268999   9.122845   7.817834
    43  H    3.245526   3.518562   6.076619   6.046112   4.780943
    44  H    5.572422   5.638070   9.854112   9.379273   7.903720
    45  H    4.659561   4.155858   8.903065   8.172856   6.682705
    46  O    4.336057   3.002626   6.712072   5.775704   4.614392
    47  H    4.773068   3.474878   7.684122   6.715364   5.562609
    48  H    4.854606   3.519415   6.326554   5.336390   4.360531
    49  Ni   2.966044   1.922105   6.162816   5.520948   4.142106
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.203529   0.000000
    13  C    2.211711   1.366416   0.000000
    14  N    1.405862   2.210766   1.347712   0.000000
    15  C    7.167240   6.359256   5.549242   6.077278   0.000000
    16  C    7.167866   6.527910   5.478066   5.902471   1.542067
    17  C    5.973625   5.642852   4.440382   4.651323   2.557439
    18  C    4.683945   4.585722   3.395233   3.425658   3.107777
    19  N    6.276235   6.176088   4.854352   4.890846   3.878876
    20  C    5.352300   5.626990   4.262891   4.001770   4.805848
    21  N    4.219279   4.595558   3.275191   2.902127   4.476352
    22  H    7.197954   8.853509   8.698476   7.689820  10.157260
    23  H    5.458985   7.103585   7.011319   6.027704   9.032794
    24  H    6.529994   7.905934   7.673987   6.810532   8.508428
    25  H    6.378412   8.324116   7.893987   6.677205   9.795483
    26  H    7.299973   9.006589   8.473047   7.373655   9.310564
    27  H    4.190839   6.205279   5.576976   4.261516   8.340946
    28  H    6.444553   7.617913   6.928316   6.116435   6.596394
    29  H    5.325737   6.088306   5.104570   4.503751   4.563187
    30  H    3.409048   3.678182   4.526033   4.400913   8.022871
    31  H    4.475219   4.290611   5.459260   5.566106   9.275541
    32  H    3.949934   3.131066   4.264608   4.669301   7.630173
    33  H    2.785106   3.421558   4.373653   4.118382   9.275582
    34  H    3.401989   2.818529   4.091812   4.385478   8.950570
    35  H    1.077614   3.255452   3.241423   2.192745   7.907676
    36  H    3.186379   1.015770   2.122406   3.186415   6.472455
    37  H    3.259333   2.167809   1.076903   2.166512   4.864033
    38  H    6.557854   5.508346   4.840833   5.542992   1.097429
    39  H    7.059805   6.514052   5.725902   6.061261   1.097586
    40  H    8.201825   7.264421   6.526701   7.130737   1.093650
    41  H    8.003665   7.534502   6.438736   6.729856   2.170490
    42  H    7.574089   6.699251   5.680848   6.277410   2.167449
    43  H    4.324459   4.132237   3.159260   3.261732   3.007391
    44  H    7.224291   7.056328   5.740962   5.828748   4.323908
    45  H    5.714303   6.187071   4.834352   4.433195   5.854825
    46  O    3.278539   5.052550   4.246051   2.995933   8.037050
    47  H    4.245475   5.952037   5.079043   3.889987   8.578263
    48  H    3.062872   5.042087   4.475368   3.205523   8.681654
    49  Ni   2.937299   4.155274   3.056682   1.976608   6.011997
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506723   0.000000
    18  C    2.656933   1.389977   0.000000
    19  N    2.547928   1.403224   2.213032   0.000000
    20  C    3.697009   2.266291   2.228545   1.360188   0.000000
    21  N    3.765396   2.275285   1.412162   2.198403   1.345895
    22  H   10.520187   9.609384   8.432051  10.086173   9.337810
    23  H    9.388207   8.408520   7.133968   8.915315   8.120274
    24  H    8.972807   8.188974   7.063134   8.814382   8.229993
    25  H    9.790565   8.646597   7.511328   8.795589   7.853062
    26  H    9.383775   8.419765   7.430478   8.674616   7.944090
    27  H    8.076121   6.723836   5.550533   6.668471   5.529928
    28  H    6.777944   6.019090   5.162428   6.527012   6.116031
    29  H    4.437040   3.495997   2.682719   3.998519   3.688107
    30  H    8.646923   7.862779   6.568210   8.642146   8.032248
    31  H    9.934125   9.212804   7.980181   9.978353   9.383487
    32  H    8.343852   7.748440   6.609642   8.618800   8.192046
    33  H    9.553735   8.527864   7.244270   8.970864   8.116064
    34  H    9.285505   8.421434   7.279496   8.940398   8.260423
    35  H    7.882174   6.621940   5.294654   6.841927   5.803216
    36  H    6.752282   6.052245   5.133489   6.671692   6.280139
    37  H    4.670357   3.725793   2.940480   4.145043   3.778765
    38  H    2.198260   2.850210   3.078816   4.194217   4.951026
    39  H    2.198494   2.854127   3.101933   4.188977   4.956017
    40  H    2.169727   3.486574   4.184676   4.700324   5.752562
    41  H    1.099380   2.133829   3.346981   2.819253   4.052665
    42  H    1.099484   2.132649   3.329103   2.832424   4.052023
    43  H    3.104084   2.228727   1.076287   3.269583   3.249746
    44  H    2.826836   2.155441   3.197294   1.016360   2.110459
    45  H    4.666430   3.300003   3.278718   2.161209   1.078326
    46  O    7.484645   5.998953   4.949416   5.635916   4.314886
    47  H    7.886349   6.381443   5.472270   5.822521   4.465945
    48  H    8.240299   6.779404   5.646380   6.511687   5.213302
    49  Ni   5.539220   4.090413   2.942560   4.000792   2.849640
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.268070   0.000000
    23  H    6.953216   1.773660   0.000000
    24  H    7.121714   1.767131   1.778755   0.000000
    25  H    6.974749   2.496342   2.541457   3.102852   0.000000
    26  H    7.122856   2.510963   3.107183   2.564165   1.756632
    27  H    4.687802   4.784424   3.711898   4.607751   2.817799
    28  H    5.260054   4.215474   3.897537   2.861918   3.858230
    29  H    2.870457   6.296326   5.372028   4.919896   5.419799
    30  H    6.722164   6.610928   4.958914   5.915332   7.025916
    31  H    8.127372   8.070487   6.486083   7.537875   8.565277
    32  H    6.958315   8.264447   6.614522   7.380180   8.618794
    33  H    6.967939   7.789881   6.086523   7.457068   7.567252
    34  H    7.184527   9.231666   7.493113   8.667387   9.051484
    35  H    4.687779   6.493816   4.789792   6.051233   5.570010
    36  H    5.319456   9.645436   7.900178   8.644330   9.257489
    37  H    3.001671   9.430674   7.799090   8.292130   8.578614
    38  H    4.446661  10.114767   8.857000   8.495169   9.823305
    39  H    4.466979   9.279560   8.261406   7.596400   9.037462
    40  H    5.531432  11.024988   9.961270   9.335502  10.767569
    41  H    4.312440  10.772580   9.783973   9.221328  10.000103
    42  H    4.296122  11.491313  10.286469   9.965433  10.708355
    43  H    2.188108   7.887170   6.539660   6.444556   7.255938
    44  H    3.172866  10.987327   9.869649   9.720466   9.632462
    45  H    2.172073   9.714551   8.536906   8.757343   8.000832
    46  O    3.724180   7.262810   5.920020   6.891610   5.411223
    47  H    4.144248   7.721659   6.526926   7.446912   5.651269
    48  H    4.517803   7.031751   5.648152   6.831866   5.264431
    49  Ni   1.860680   7.131910   5.717138   6.279724   5.670394
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.893744   0.000000
    28  H    2.809726   4.213132   0.000000
    29  H    4.960837   4.248376   2.560084   0.000000
    30  H    7.730375   6.082340   6.963058   6.694414   0.000000
    31  H    9.386770   7.591790   8.733867   8.395606   1.773010
    32  H    9.218819   7.380003   8.056142   7.348351   1.778120
    33  H    8.697949   6.052667   8.306864   7.728672   2.530082
    34  H   10.036189   7.333660   9.241836   8.298908   3.106999
    35  H    6.668254   3.468899   6.217245   5.456808   3.560134
    36  H    9.890080   7.206946   8.392312   6.825044   4.010319
    37  H    9.014096   6.228392   7.227119   5.128237   5.439065
    38  H    9.494739   8.260891   6.873500   4.848635   7.276459
    39  H    8.432797   7.836529   5.671217   3.877614   7.709261
    40  H   10.189837   9.406424   7.425224   5.525825   8.878561
    41  H    9.441441   8.437291   6.812906   4.594178   9.502081
    42  H   10.389889   8.830906   7.829700   5.429762   9.160520
    43  H    7.160900   5.502799   4.838423   2.639075   5.713472
    44  H    9.460293   7.520375   7.320660   4.843744   9.639992
    45  H    8.209597   5.567705   6.669116   4.411543   8.650414
    46  O    6.430250   2.605301   6.084534   4.962705   6.360155
    47  H    6.660141   2.945000   6.481176   5.391141   7.328106
    48  H    6.489672   2.604446   6.429118   5.576255   5.988124
    49  Ni   6.213806   3.100268   4.995743   3.286444   5.767945
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.768093   0.000000
    33  H    2.491877   3.098029   0.000000
    34  H    2.512293   2.569608   1.757146   0.000000
    35  H    4.685723   4.506895   2.790457   3.899827   0.000000
    36  H    4.301892   2.995069   3.859538   2.794119   4.211201
    37  H    6.348090   4.995672   5.413714   4.961129   4.253152
    38  H    8.411058   6.720033   8.497980   8.041168   7.381330
    39  H    9.085197   7.519460   9.148085   9.001735   7.691657
    40  H   10.063090   8.379174  10.216323   9.800857   8.963671
    41  H   10.865115   9.305874  10.461325  10.287938   8.638110
    42  H   10.317075   8.682579   9.908371   9.473097   8.370154
    43  H    7.153243   5.747400   6.675585   6.707407   4.960603
    44  H   10.946348   9.561944   9.916395   9.832125   7.791297
    45  H    9.964459   8.885501   8.472535   8.693469   6.057658
    46  O    7.585121   7.185836   5.579356   6.473503   2.917008
    47  H    8.542352   8.164362   6.477724   7.377564   3.863385
    48  H    7.111159   6.924541   4.982521   6.041427   2.458759
    49  Ni   7.183284   6.359452   5.683710   6.263878   3.091864
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.566666   0.000000
    38  H    5.518300   4.164612   0.000000
    39  H    6.729991   5.211611   1.785153   0.000000
    40  H    7.277001   5.799197   1.765997   1.766151   0.000000
    41  H    7.809120   5.668042   3.094102   2.536392   2.485499
    42  H    6.809954   4.741225   2.533744   3.092095   2.480599
    43  H    4.643580   2.897462   2.766710   2.821495   4.091843
    44  H    7.498764   4.960305   4.751048   4.738896   4.973353
    45  H    6.884933   4.429671   6.007905   6.012646   6.771538
    46  O    6.041566   4.793762   7.821803   7.870948   9.123987
    47  H    6.922921   5.517564   8.449903   8.424196   9.651547
    48  H    6.032474   5.185121   8.388309   8.488724   9.773275
    49  Ni   5.093962   3.387146   5.826135   5.841457   7.101551
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759346   0.000000
    43  H    3.864743   3.827361   0.000000
    44  H    2.844598   2.870099   4.230235   0.000000
    45  H    4.925369   4.925319   4.262068   2.547662   0.000000
    46  O    8.003616   7.960559   5.193218   6.412350   4.098767
    47  H    8.312680   8.343264   5.854115   6.491615   4.026115
    48  H    8.808723   8.717745   5.752173   7.316236   5.037242
    49  Ni   6.101934   6.091627   3.176980   4.915655   3.124106
                   46         47         48         49
    46  O    0.000000
    47  H    0.981042   0.000000
    48  H    0.960429   1.585920   0.000000
    49  Ni   2.034551   2.691823   2.724495   0.000000
 Stoichiometry    C15H26N6NiO(2+)
 Framework group  C1[X(C15H26N6NiO)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.425464   -2.636798    1.902700
      2          6           0       -3.790215   -3.410171    0.710382
      3          6           0       -2.433951   -2.873854    0.347129
      4          6           0       -2.017360   -2.037915   -0.675626
      5          7           0       -1.290956   -3.058021    1.138185
      6          6           0       -0.248500   -2.345864    0.622957
      7          7           0       -0.672326   -1.678580   -0.466023
      8          6           0       -2.687099    4.137778    2.070177
      9          6           0       -2.416314    4.365415    0.555468
     10          6           0       -1.329566    3.471235    0.030032
     11          6           0       -1.397795    2.257362   -0.630190
     12          7           0        0.041753    3.672273    0.253706
     13          6           0        0.750453    2.615972   -0.245358
     14          7           0       -0.107701    1.714585   -0.762466
     15          6           0        4.296786   -0.201613    2.960704
     16          6           0        4.799547   -0.602421    1.559078
     17          6           0        3.730557   -0.590960    0.497314
     18          6           0        2.379702   -0.264010    0.515469
     19          7           0        3.995559   -0.945959   -0.834146
     20          6           0        2.865645   -0.834884   -1.583191
     21          7           0        1.862399   -0.416215   -0.789687
     22          1           0       -5.418314   -3.043335    2.117275
     23          1           0       -4.538016   -1.569886    1.670179
     24          1           0       -3.826494   -2.728476    2.817078
     25          1           0       -4.445179   -3.326572   -0.164063
     26          1           0       -3.723674   -4.479986    0.947162
     27          1           0       -2.601261   -1.662696   -1.495031
     28          1           0       -1.247302   -3.636477    1.972168
     29          1           0        0.743298   -2.324180    1.039741
     30          1           0       -2.982151    3.100500    2.268179
     31          1           0       -3.500504    4.790840    2.400929
     32          1           0       -1.806859    4.368716    2.682939
     33          1           0       -3.335504    4.157151   -0.003372
     34          1           0       -2.168351    5.417867    0.365291
     35          1           0       -2.291913    1.749527   -0.952535
     36          1           0        0.443276    4.486276    0.709741
     37          1           0        1.823442    2.529576   -0.214512
     38          1           0        3.891407    0.818161    2.969600
     39          1           0        3.526881   -0.892192    3.328182
     40          1           0        5.127731   -0.229692    3.671206
     41          1           0        5.245673   -1.606163    1.605020
     42          1           0        5.606836    0.080202    1.257123
     43          1           0        1.780350    0.084088    1.338877
     44          1           0        4.900927   -1.235265   -1.194144
     45          1           0        2.812084   -1.042811   -2.639924
     46          8           0       -1.153624   -0.052551   -2.943954
     47          1           0       -1.032672   -0.599457   -3.749378
     48          1           0       -2.004707    0.390915   -2.981620
     49         28           0        0.106797   -0.160301   -1.350491
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2019933      0.1741843      0.1261408
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       91 beta electrons
       nuclear repulsion energy      2227.4147714933 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13275 LenP2D=   52575.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.51D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Ni_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999778   -0.006258   -0.014495    0.013922 Ang=  -2.41 deg.
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1159.72578895     A.U. after   19 cycles
            NFock= 19  Conv=0.74D-08     -V/T= 2.0634
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13275 LenP2D=   52575.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000138349    0.000590126   -0.000191470
      3        6           0.000835948    0.000682448   -0.001034238
      4        6          -0.000895635    0.002453806    0.005169113
      5        7           0.000550190   -0.002534460    0.003574633
      6        6          -0.001323139    0.001123610    0.000918531
      7        7           0.001114153   -0.013666263   -0.012839100
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000093211   -0.000251634    0.000083075
     10        6           0.002017053   -0.000914835   -0.000004139
     11        6          -0.000415116   -0.002445577    0.002510553
     12        7          -0.000509197    0.003203145    0.000905145
     13        6          -0.002835644   -0.002285666    0.001747068
     14        7           0.005706004    0.005180977   -0.014436746
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000171158    0.000144890   -0.000017798
     17        6          -0.001383194    0.000384815    0.001111714
     18        6           0.004541190   -0.000416343   -0.005872256
     19        7           0.003985438   -0.000351893   -0.001476864
     20        6          -0.002067014    0.000583548   -0.000309270
     21        7           0.005028635    0.001785075    0.014571106
     22        1          -0.000525627   -0.000164403    0.000263190
     23        1           0.000196095   -0.000918802   -0.000065289
     24        1           0.000316905   -0.000058042    0.000075336
     25        1           0.000448025   -0.000171452   -0.000166797
     26        1          -0.000122107   -0.000208038    0.000702045
     27        1          -0.000643881    0.000215646   -0.001397276
     28        1          -0.000235021    0.000316019   -0.000962255
     29        1           0.000272640   -0.000476754   -0.000215102
     30        1          -0.000001392   -0.000008408   -0.000295566
     31        1          -0.000367998    0.000279362    0.000325149
     32        1           0.000114362    0.000012326   -0.000043659
     33        1           0.000148418    0.000364425   -0.000773712
     34        1           0.000138398    0.000278794    0.000872912
     35        1          -0.000088492   -0.001157715    0.000146652
     36        1          -0.000272050   -0.000650615   -0.000757353
     37        1          -0.000079857    0.000276733   -0.000535878
     38        1          -0.000063436   -0.000252226   -0.000016514
     39        1          -0.000012077    0.000326006   -0.000192555
     40        1           0.000383021    0.000016949    0.000188249
     41        1           0.000162054   -0.000204627    0.000092151
     42        1           0.000227810    0.000010301   -0.000284664
     43        1          -0.000649183   -0.000166601    0.000204172
     44        1          -0.000334958    0.000210108    0.000824585
     45        1          -0.000497145   -0.000504250    0.000224103
     46        8           0.007875841   -0.011027308    0.002574666
     47        1           0.004617495    0.000879765    0.003272825
     48        1          -0.013427705    0.012263564    0.001219018
     49       28          -0.010939370    0.006718083    0.001849810
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.014571106 RMS     0.003484121

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.017338953 RMS     0.002103388
 Search for a local minimum.
 Step number   4 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    3    4
 DE= -1.35D-02 DEPred=-1.08D-02 R= 1.25D+00
 TightC=F SS=  1.41D+00  RLast= 4.58D-01 DXNew= 1.4270D+00 1.3734D+00
 Trust test= 1.25D+00 RLast= 4.58D-01 DXMaxT set to 1.37D+00
 ITU=  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00718   0.00756
     Eigenvalues ---    0.00798   0.00886   0.01149   0.01195   0.01382
     Eigenvalues ---    0.01435   0.01446   0.01583   0.01589   0.01718
     Eigenvalues ---    0.01836   0.01851   0.01866   0.01910   0.01925
     Eigenvalues ---    0.01939   0.02011   0.02130   0.02136   0.02171
     Eigenvalues ---    0.02259   0.02278   0.02286   0.02570   0.03242
     Eigenvalues ---    0.03553   0.03808   0.04049   0.04091   0.04132
     Eigenvalues ---    0.05258   0.05274   0.05309   0.05321   0.05347
     Eigenvalues ---    0.05366   0.05569   0.05570   0.05584   0.06876
     Eigenvalues ---    0.07841   0.09344   0.09373   0.09599   0.09921
     Eigenvalues ---    0.11371   0.11607   0.12747   0.12830   0.13031
     Eigenvalues ---    0.13298   0.15645   0.15960   0.15979   0.15986
     Eigenvalues ---    0.15998   0.15998   0.15999   0.15999   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16003
     Eigenvalues ---    0.16145   0.17292   0.18804   0.21568   0.22126
     Eigenvalues ---    0.22674   0.22745   0.22877   0.22945   0.23007
     Eigenvalues ---    0.23457   0.23601   0.23653   0.24611   0.24676
     Eigenvalues ---    0.24806   0.27356   0.27426   0.28014   0.31773
     Eigenvalues ---    0.32000   0.32112   0.33709   0.33716   0.33760
     Eigenvalues ---    0.33782   0.33843   0.33906   0.34021   0.34023
     Eigenvalues ---    0.34087   0.34097   0.34108   0.34205   0.34237
     Eigenvalues ---    0.34254   0.34391   0.35699   0.35996   0.36195
     Eigenvalues ---    0.36316   0.36340   0.36359   0.39304   0.39581
     Eigenvalues ---    0.40081   0.42787   0.42819   0.43055   0.45226
     Eigenvalues ---    0.45372   0.45424   0.45571   0.45583   0.45601
     Eigenvalues ---    0.49417   0.49593   0.49738   0.53013   0.54137
     Eigenvalues ---    0.54344   0.54927   0.583911000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.06010180D-02 EMin= 2.29996779D-03
 Quartic linear search produced a step of  0.93405.
 Iteration  1 RMS(Cart)=  0.17492345 RMS(Int)=  0.00611542
 Iteration  2 RMS(Cart)=  0.01822145 RMS(Int)=  0.00243296
 Iteration  3 RMS(Cart)=  0.00010475 RMS(Int)=  0.00243277
 New curvilinear step failed, DQL= 4.38D-04 SP=-5.99D-04.
 ITry= 1 IFail=1 DXMaxC= 6.35D-01 DCOld= 1.00D+10 DXMaxT= 1.37D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.16977468 RMS(Int)=  0.00554759
 Iteration  2 RMS(Cart)=  0.01616943 RMS(Int)=  0.00226054
 Iteration  3 RMS(Cart)=  0.00006562 RMS(Int)=  0.00226046
 New curvilinear step failed, DQL= 3.98D-04 SP=-3.09D-04.
 ITry= 2 IFail=1 DXMaxC= 6.01D-01 DCOld= 1.00D+10 DXMaxT= 1.37D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.16377932 RMS(Int)=  0.00504017
 Iteration  2 RMS(Cart)=  0.01445339 RMS(Int)=  0.00209685
 Iteration  3 RMS(Cart)=  0.00006037 RMS(Int)=  0.00209677
 New curvilinear step failed, DQL= 3.11D-04 SP=-2.97D-04.
 ITry= 3 IFail=1 DXMaxC= 5.72D-01 DCOld= 1.00D+10 DXMaxT= 1.37D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.15695135 RMS(Int)=  0.00454939
 Iteration  2 RMS(Cart)=  0.01285447 RMS(Int)=  0.00194173
 Iteration  3 RMS(Cart)=  0.00005763 RMS(Int)=  0.00194166
 New curvilinear step failed, DQL= 2.43D-04 SP=-3.26D-04.
 ITry= 4 IFail=1 DXMaxC= 5.53D-01 DCOld= 1.00D+10 DXMaxT= 1.37D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.14932331 RMS(Int)=  0.00407396
 Iteration  2 RMS(Cart)=  0.01147256 RMS(Int)=  0.00179517
 Iteration  3 RMS(Cart)=  0.00004927 RMS(Int)=  0.00179510
 New curvilinear step failed, DQL= 2.06D-04 SP=-2.97D-04.
 ITry= 5 IFail=1 DXMaxC= 5.35D-01 DCOld= 1.00D+10 DXMaxT= 1.37D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.14093644 RMS(Int)=  0.00360249
 Iteration  2 RMS(Cart)=  0.01012564 RMS(Int)=  0.00165713
 Iteration  3 RMS(Cart)=  0.00003142 RMS(Int)=  0.00165710
 New curvilinear step failed, DQL= 2.09D-04 SP=-1.79D-04.
 ITry= 6 IFail=1 DXMaxC= 5.16D-01 DCOld= 1.00D+10 DXMaxT= 1.37D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.13261575 RMS(Int)=  0.00316938
 Iteration  2 RMS(Cart)=  0.00887959 RMS(Int)=  0.00152764
 Iteration  3 RMS(Cart)=  0.00001813 RMS(Int)=  0.00152763
 New curvilinear step failed, DQL= 2.10D-04 SP=-1.11D-04.
 ITry= 7 IFail=1 DXMaxC= 4.98D-01 DCOld= 1.00D+10 DXMaxT= 1.37D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12438060 RMS(Int)=  0.00277519
 Iteration  2 RMS(Cart)=  0.00773624 RMS(Int)=  0.00140667
 Iteration  3 RMS(Cart)=  0.00000887 RMS(Int)=  0.00140666
 New curvilinear step failed, DQL= 2.07D-04 SP=-6.65D-05.
 ITry= 8 IFail=1 DXMaxC= 4.80D-01 DCOld= 1.00D+10 DXMaxT= 1.37D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11625480 RMS(Int)=  0.00242049
 Iteration  2 RMS(Cart)=  0.00669807 RMS(Int)=  0.00129417
 Iteration  3 RMS(Cart)=  0.00000284 RMS(Int)=  0.00129417
 New curvilinear step failed, DQL= 2.00D-04 SP=-1.39D-05.
 ITry= 9 IFail=1 DXMaxC= 4.62D-01 DCOld= 1.00D+10 DXMaxT= 1.37D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10826799 RMS(Int)=  0.00210574
 Iteration  2 RMS(Cart)=  0.00576763 RMS(Int)=  0.00119010
 New curvilinear step failed, DQL= 1.84D-04 SP=-1.98D-03.
 ITry=10 IFail=1 DXMaxC= 4.45D-01 DCOld= 1.00D+10 DXMaxT= 1.37D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.03761882 RMS(Int)=  0.03774021 XScale=  4.98500001
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.03758310 RMS(Int)=  0.02826007 XScale=  2.48546037
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.03745700 RMS(Int)=  0.01883828 XScale=  1.65308102
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.03720315 RMS(Int)=  0.00967443 XScale=  1.23779236
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.03684678 RMS(Int)=  0.00315101 XScale=  0.99006229
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00736936 RMS(Int)=  0.00787271 XScale=  1.17920523
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00735025 RMS(Int)=  0.00611831 XScale=  1.12611381
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00733323 RMS(Int)=  0.00446391 XScale=  1.07792654
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00733231 RMS(Int)=  0.00307358 XScale=  1.03431187
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00745229 RMS(Int)=  0.00246862 XScale=  0.99571919
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00149046 RMS(Int)=  0.00285044 XScale=  1.02640909
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00149723 RMS(Int)=  0.00266571 XScale=  1.01875427
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00150904 RMS(Int)=  0.00252833 XScale=  1.01140001
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00153305 RMS(Int)=  0.00244693 XScale=  1.00446360
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00160588 RMS(Int)=  0.00242760 XScale=  0.99833572
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00032118 RMS(Int)=  0.00243701 XScale=  1.00323633
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.00032471 RMS(Int)=  0.00242974 XScale=  1.00205476
 RedQX1 iteration     4 Try  3 RMS(Cart)=  0.00032982 RMS(Int)=  0.00242510 XScale=  1.00093499
 RedQX1 iteration     4 Try  4 RMS(Cart)=  0.00033834 RMS(Int)=  0.00242299 XScale=  0.99990996
 RedQX1 iteration     4 Try  5 RMS(Cart)=  0.00035880 RMS(Int)=  0.00242303 XScale=  0.99908084
 RedQX1 iteration     4 Try  6 RMS(Cart)=  0.00006153 RMS(Int)=  0.00242212 XScale=  0.99928860
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00000238 RMS(Int)=  0.00242213 XScale=  0.99928924
 RedQX1 iteration     5 Try  2 RMS(Cart)=  0.00000239 RMS(Int)=  0.00242214 XScale=  0.99928947
 RedQX1 iteration     5 Try  3 RMS(Cart)=  0.00000241 RMS(Int)=  0.00242215 XScale=  0.99928917
 RedQX1 iteration     5 Try  4 RMS(Cart)=  0.00000245 RMS(Int)=  0.00242217 XScale=  0.99928808
 RedQX1 iteration     5 Try  5 RMS(Cart)=  0.00000255 RMS(Int)=  0.00242219 XScale=  0.99928543
 RedQX1 iteration     5 Try  6 RMS(Cart)=  0.00000049 RMS(Int)=  0.00242219 XScale=  0.99928397
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00000002 RMS(Int)=  0.00242219 XScale=  0.99928401
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00010094 RMS(Int)=  0.00012553 XScale=  5.04087815
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00010055 RMS(Int)=  0.00009567 XScale=  2.52276510
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00010010 RMS(Int)=  0.00006665 XScale=  1.68348141
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00009958 RMS(Int)=  0.00004020 XScale=  1.26391015
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00009908 RMS(Int)=  0.00002581 XScale=  1.01219432
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000912 RMS(Int)=  0.00002575 XScale=  1.01254892
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522  -0.00009   0.00001   0.00000   0.00004  -6.39518
    Y1       -5.00424  -0.00178   0.00000   0.00000   0.00001  -5.00423
    Z1        5.81251   0.00098   0.00000   0.00000   0.00000   5.81251
    X8       -3.86641  -0.00002   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95291   0.00140   0.00000   0.00000   0.00000   7.95291
    Z8        5.10348   0.00049   0.00000   0.00000   0.00000   5.10348
   X15        9.87684   0.00116  -0.00001   0.00000  -0.00004   9.87680
   Y15        0.52824  -0.00016   0.00000   0.00000  -0.00001   0.52823
   Z15        4.60240   0.00007   0.00000   0.00000   0.00000   4.60240
    R1        2.94171  -0.00027   0.00000  -0.00101  -0.00050   2.94121
    R2        2.06756   0.00060   0.00032   0.00159   0.00191   2.06947
    R3        2.07443  -0.00090   0.00014  -0.00244  -0.00230   2.07212
    R4        2.07290   0.00027  -0.00039   0.00081   0.00042   2.07332
    R5        2.84028  -0.00093  -0.00084  -0.00229  -0.00174   2.83853
    R6        2.07063  -0.00022  -0.00003  -0.00060  -0.00063   2.07000
    R7        2.07440   0.00034   0.00000   0.00086   0.00086   2.07526
    R8        2.61737  -0.00062   0.00101  -0.00296  -0.00278   2.61459
    R9        2.64975   0.00041  -0.00181   0.00086  -0.00064   2.64911
   R10        2.66054  -0.00052  -0.00101   0.00075   0.00033   2.66087
   R11        2.02928   0.00143  -0.00099   0.00309   0.00210   2.03139
   R12        2.57679   0.00109  -0.00139   0.00160   0.00150   2.57829
   R13        1.91977  -0.00101   0.00049  -0.00238  -0.00189   1.91787
   R14        2.54291   0.00155   0.00361   0.00330   0.00746   2.55037
   R15        2.03340   0.00018  -0.00094   0.00118   0.00024   2.03364
   R16        3.63225   0.00471  -0.06793   0.05338  -0.01402   3.61824
   R17        2.93941  -0.00038  -0.00006  -0.00107  -0.00105   2.93836
   R18        2.07199  -0.00007  -0.00013  -0.00013  -0.00027   2.07173
   R19        2.06795   0.00056   0.00030   0.00150   0.00180   2.06975
   R20        2.07322   0.00009  -0.00020   0.00014  -0.00005   2.07317
   R21        2.83878  -0.00066   0.00014  -0.00043  -0.00023   2.83855
   R22        2.07060   0.00004   0.00013   0.00029   0.00042   2.07102
   R23        2.07467   0.00007  -0.00035   0.00002  -0.00034   2.07433
   R24        2.61441  -0.00071   0.00000  -0.00179  -0.00250   2.61191
   R25        2.65300  -0.00058  -0.00152  -0.00095  -0.00244   2.65057
   R26        2.65669  -0.00168  -0.00279  -0.00255  -0.00528   2.65142
   R27        2.03639   0.00066   0.00031   0.00159   0.00190   2.03829
   R28        2.58215   0.00134   0.00019   0.00311   0.00366   2.58581
   R29        1.91953  -0.00092   0.00038  -0.00204  -0.00166   1.91787
   R30        2.54681  -0.00186   0.00103  -0.00388  -0.00269   2.54412
   R31        2.03505   0.00000  -0.00061   0.00034  -0.00027   2.03478
   R32        3.73525  -0.00296  -0.06124  -0.02994  -0.09148   3.64376
   R33        2.91408   0.00013  -0.00192   0.00022  -0.00205   2.91204
   R34        2.07384  -0.00020  -0.00011  -0.00068  -0.00079   2.07305
   R35        2.07414  -0.00030  -0.00030  -0.00095  -0.00124   2.07290
   R36        2.06670   0.00043   0.00028   0.00121   0.00149   2.06819
   R37        2.84729  -0.00068  -0.00031  -0.00111   0.00016   2.84745
   R38        2.07753   0.00026   0.00040   0.00074   0.00115   2.07867
   R39        2.07772   0.00027   0.00048   0.00078   0.00126   2.07898
   R40        2.62668  -0.00175   0.00244  -0.00440   0.00074   2.62742
   R41        2.65171  -0.00001  -0.00199   0.00186  -0.00087   2.65084
   R42        2.66860  -0.00282  -0.00109  -0.00664  -0.00555   2.66305
   R43        2.03389   0.00039   0.00001   0.00150   0.00151   2.03540
   R44        2.57038   0.00266  -0.00242   0.00511   0.00143   2.57181
   R45        1.92064  -0.00074   0.00060  -0.00176  -0.00116   1.91948
   R46        2.54337   0.00095   0.00303   0.00355   0.00647   2.54985
   R47        2.03774   0.00001  -0.00014   0.00021   0.00007   2.03781
   R48        3.51618   0.00892  -0.10803   0.12429   0.01816   3.53434
   R49        1.85390  -0.00315   0.00042  -0.00560  -0.00518   1.84872
   R50        1.81495   0.01734   0.05777  -0.01956   0.03821   1.85316
   R51        3.84474  -0.00397   0.05426  -0.02496   0.02930   3.87404
    A1        1.91339   0.00024  -0.00203   0.00259   0.00057   1.91395
    A2        1.94170  -0.00039   0.00009  -0.00278  -0.00269   1.93901
    A3        1.95424  -0.00020   0.00116  -0.00178  -0.00063   1.95361
    A4        1.88561   0.00006  -0.00046   0.00044  -0.00003   1.88558
    A5        1.87651   0.00006   0.00031   0.00109   0.00141   1.87791
    A6        1.88997   0.00025   0.00092   0.00061   0.00153   1.89150
    A7        1.95635  -0.00161  -0.00224  -0.00795  -0.00758   1.94877
    A8        1.90649   0.00033  -0.00092  -0.00087  -0.00289   1.90360
    A9        1.92165   0.00043   0.00184   0.00272   0.00420   1.92585
   A10        1.89577   0.00020   0.00245  -0.00266  -0.00103   1.89474
   A11        1.92324   0.00087   0.00005   0.00733   0.00654   1.92978
   A12        1.85744  -0.00015  -0.00113   0.00178   0.00099   1.85843
   A13        2.29861  -0.00178   0.00002  -0.00730  -0.00897   2.28964
   A14        2.15598   0.00021  -0.00177   0.00164   0.00231   2.15829
   A15        1.82418   0.00153   0.00123   0.00423   0.00449   1.82866
   A16        1.90864   0.00000   0.00117   0.00051   0.00368   1.91232
   A17        2.22786   0.00034   0.00004   0.00137   0.00023   2.22809
   A18        2.14586  -0.00035  -0.00182  -0.00174  -0.00471   2.14115
   A19        1.91922  -0.00179  -0.00229  -0.00465  -0.00687   1.91236
   A20        2.18090   0.00084   0.00103   0.00238   0.00331   2.18421
   A21        2.18306   0.00096   0.00127   0.00227   0.00345   2.18651
   A22        1.90073   0.00074   0.00344   0.00336   0.00715   1.90787
   A23        2.17587  -0.00047  -0.00063  -0.00195  -0.00279   2.17309
   A24        2.20653  -0.00027  -0.00286  -0.00135  -0.00442   2.20210
   A25        1.87006  -0.00048  -0.00419  -0.00211  -0.00796   1.86210
   A26        2.11806  -0.00099   0.00788  -0.00857  -0.00766   2.11040
   A27        2.26064   0.00093  -0.01453  -0.00824  -0.02255   2.23809
   A28        1.94029  -0.00044  -0.00011  -0.00310  -0.00321   1.93709
   A29        1.91388   0.00026  -0.00217   0.00236   0.00019   1.91406
   A30        1.95348  -0.00007   0.00116  -0.00064   0.00052   1.95400
   A31        1.88596   0.00009  -0.00026   0.00071   0.00044   1.88640
   A32        1.89039   0.00020   0.00173   0.00006   0.00178   1.89218
   A33        1.87752  -0.00002  -0.00036   0.00076   0.00040   1.87793
   A34        1.95998  -0.00178   0.00030  -0.00412  -0.00379   1.95619
   A35        1.89949   0.00038  -0.00322  -0.00121  -0.00472   1.89476
   A36        1.92655   0.00051   0.00274   0.00221   0.00515   1.93170
   A37        1.89162   0.00023  -0.00174  -0.00313  -0.00492   1.88670
   A38        1.92478   0.00098   0.00210   0.00645   0.00852   1.93330
   A39        1.85806  -0.00026  -0.00039  -0.00021  -0.00056   1.85750
   A40        2.28300  -0.00195  -0.00746  -0.00886  -0.01734   2.26566
   A41        2.17204   0.00102   0.00660   0.00634   0.01409   2.18613
   A42        1.82332   0.00091   0.00010   0.00255   0.00249   1.82580
   A43        1.91601  -0.00049   0.00151  -0.00186   0.00021   1.91622
   A44        2.21074   0.00098  -0.00850   0.00506  -0.00432   2.20642
   A45        2.15473  -0.00054   0.00555  -0.00331   0.00112   2.15585
   A46        1.91530  -0.00139  -0.00127  -0.00252  -0.00389   1.91140
   A47        2.18022   0.00087   0.00041   0.00304   0.00348   2.18370
   A48        2.18762   0.00052   0.00090  -0.00048   0.00046   2.18808
   A49        1.90384   0.00008   0.00128  -0.00039   0.00083   1.90466
   A50        2.17527  -0.00007   0.00011   0.00019   0.00028   2.17555
   A51        2.20405  -0.00001  -0.00142   0.00032  -0.00109   2.20296
   A52        1.86501   0.00089  -0.00186   0.00326   0.00090   1.86591
   A53        2.08723  -0.00729  -0.02276  -0.04020  -0.06610   2.02113
   A54        2.31782   0.00613   0.01897   0.02818   0.04566   2.36348
   A55        1.94908  -0.00004   0.00150  -0.00104   0.00046   1.94954
   A56        1.94924   0.00002   0.00234  -0.00058   0.00176   1.95100
   A57        1.91358   0.00001  -0.00227   0.00150  -0.00078   1.91280
   A58        1.89952  -0.00012   0.00001  -0.00218  -0.00218   1.89734
   A59        1.87470   0.00006  -0.00089   0.00096   0.00007   1.87478
   A60        1.87475   0.00007  -0.00089   0.00148   0.00060   1.87535
   A61        1.99020  -0.00188   0.00537  -0.00654   0.00264   1.99284
   A62        1.90882   0.00057   0.00111   0.00062   0.00096   1.90978
   A63        1.90460   0.00056   0.00043   0.00278   0.00186   1.90646
   A64        1.90107   0.00064  -0.00272   0.00196  -0.00197   1.89910
   A65        1.89935   0.00051  -0.00368   0.00109  -0.00377   1.89559
   A66        1.85498  -0.00030  -0.00095   0.00055   0.00007   1.85505
   A67        2.32142  -0.00167   0.00994  -0.00510   0.00922   2.33065
   A68        2.13262   0.00148  -0.01083   0.00494  -0.01001   2.12261
   A69        1.82910   0.00019   0.00087   0.00018   0.00076   1.82986
   A70        1.89503   0.00258  -0.00017   0.00720   0.00633   1.90136
   A71        2.24883  -0.00080   0.00178  -0.00037   0.00168   2.25051
   A72        2.13879  -0.00179  -0.00184  -0.00647  -0.00796   2.13083
   A73        1.92302  -0.00205  -0.00067  -0.00563  -0.00568   1.91734
   A74        2.18503   0.00052  -0.00145   0.00003  -0.00174   2.18329
   A75        2.17508   0.00153   0.00211   0.00566   0.00745   2.18253
   A76        1.89647   0.00099   0.00195   0.00380   0.00692   1.90339
   A77        2.17145  -0.00006  -0.00041   0.00049  -0.00051   2.17094
   A78        2.21520  -0.00092  -0.00156  -0.00420  -0.00637   2.20884
   A79        1.88112  -0.00171  -0.00198  -0.00551  -0.00831   1.87281
   A80        2.22606   0.00549   0.06558   0.03145   0.10317   2.32923
   A81        2.17536  -0.00376  -0.06283  -0.02537  -0.09422   2.08114
   A82        1.91183   0.00405   0.00685   0.02068   0.02468   1.93651
   A83        2.13779  -0.00469  -0.05098  -0.03082  -0.08461   2.05317
   A84        2.21949   0.00098   0.05583   0.01968   0.07270   2.29219
   A85        2.17532   0.00982   0.12079   0.12166   0.23732   2.41264
   A86        1.70634  -0.00202  -0.02401  -0.01929  -0.03824   1.66810
   A87        1.72249  -0.00383  -0.05196  -0.03808  -0.07480   1.64769
   A88        1.71448  -0.00220  -0.01465  -0.01472  -0.02530   1.68918
   A89        1.68659  -0.00375  -0.06193  -0.04697  -0.09025   1.59634
   A90        2.54608   0.00741   0.09039   0.06148   0.14445   2.69053
    D1        3.11830  -0.00031   0.00037  -0.00451  -0.00429   3.11401
    D2        1.01632   0.00024  -0.00065   0.00453   0.00374   1.02005
    D3       -1.01740  -0.00001   0.00020   0.00132   0.00182  -1.01558
    D4        1.03377  -0.00030   0.00221  -0.00499  -0.00293   1.03084
    D5       -1.06821   0.00025   0.00119   0.00405   0.00509  -1.06311
    D6       -3.10193   0.00000   0.00204   0.00084   0.00318  -3.09874
    D7       -1.08379  -0.00020   0.00015  -0.00255  -0.00256  -1.08634
    D8        3.09742   0.00035  -0.00086   0.00648   0.00547   3.10289
    D9        1.06370   0.00010  -0.00001   0.00327   0.00356   1.06726
   D10       -1.77206   0.00103   0.01943   0.04553   0.06549  -1.70657
   D11        1.25222   0.00063   0.01229   0.02693   0.04007   1.29228
   D12        0.33613   0.00056   0.01852   0.03762   0.05645   0.39258
   D13       -2.92278   0.00016   0.01138   0.01902   0.03102  -2.89175
   D14        2.36453   0.00098   0.01859   0.04232   0.06071   2.42524
   D15       -0.89437   0.00058   0.01145   0.02371   0.03529  -0.85909
   D16        2.99307  -0.00066  -0.01542  -0.00755  -0.02222   2.97084
   D17       -0.10557  -0.00013   0.00596  -0.01127  -0.00475  -0.11032
   D18       -0.04757  -0.00029  -0.00915   0.00845  -0.00043  -0.04799
   D19        3.13699   0.00024   0.01223   0.00472   0.01705  -3.12915
   D20       -3.03360   0.00084   0.00936   0.02145   0.03040  -3.00320
   D21        0.10743   0.00042   0.00354   0.01198   0.01549   0.12292
   D22        0.01760   0.00035   0.00385   0.00645   0.00986   0.02745
   D23       -3.12456  -0.00007  -0.00197  -0.00302  -0.00506  -3.12962
   D24        0.06126   0.00006   0.01110  -0.02064  -0.00964   0.05163
   D25       -2.82635   0.00185   0.05651   0.04863   0.10549  -2.72086
   D26       -3.12086  -0.00042  -0.00905  -0.01704  -0.02594   3.13638
   D27        0.27471   0.00137   0.03636   0.05223   0.08919   0.36389
   D28        0.02024  -0.00031   0.00305  -0.01962  -0.01622   0.00402
   D29       -3.13235  -0.00056  -0.00742  -0.01412  -0.02124   3.12959
   D30       -3.12079   0.00011   0.00888  -0.01014  -0.00128  -3.12207
   D31        0.00981  -0.00015  -0.00159  -0.00463  -0.00631   0.00350
   D32       -0.04917   0.00013  -0.00856   0.02431   0.01568  -0.03349
   D33        2.81055  -0.00226  -0.05518  -0.05251  -0.10746   2.70308
   D34        3.10366   0.00039   0.00214   0.01869   0.02079   3.12445
   D35       -0.31981  -0.00200  -0.04448  -0.05813  -0.10235  -0.42216
   D36        1.40920  -0.00371  -0.10498  -0.11319  -0.22254   1.18666
   D37       -3.02995  -0.00472  -0.09980  -0.10554  -0.20421   3.04902
   D38       -0.41185   0.00062  -0.03809  -0.06603  -0.09734  -0.50919
   D39       -1.41587  -0.00116  -0.05074  -0.02780  -0.08352  -1.49939
   D40        0.42816  -0.00217  -0.04556  -0.02015  -0.06519   0.36298
   D41        3.04626   0.00317   0.01615   0.01936   0.04169   3.08795
   D42       -1.03252   0.00035   0.00126   0.00556   0.00692  -1.02560
   D43        1.06187  -0.00023  -0.00290  -0.00177  -0.00470   1.05717
   D44        3.09504  -0.00002  -0.00369  -0.00148  -0.00524   3.08980
   D45       -3.11691   0.00035   0.00305   0.00510   0.00826  -3.10866
   D46       -1.02253  -0.00023  -0.00110  -0.00223  -0.00336  -1.02589
   D47        1.01065  -0.00003  -0.00189  -0.00194  -0.00390   1.00675
   D48        1.08406   0.00024   0.00420   0.00300   0.00730   1.09136
   D49       -3.10474  -0.00034   0.00005  -0.00433  -0.00431  -3.10905
   D50       -1.07156  -0.00013  -0.00075  -0.00404  -0.00486  -1.07642
   D51        1.68493  -0.00137  -0.03678  -0.05699  -0.09394   1.59099
   D52       -1.33427  -0.00113  -0.02676  -0.05755  -0.08499  -1.41926
   D53       -0.41401  -0.00089  -0.03178  -0.05081  -0.08249  -0.49650
   D54        2.84997  -0.00064  -0.02176  -0.05137  -0.07353   2.77643
   D55       -2.44164  -0.00126  -0.03148  -0.05232  -0.08367  -2.52530
   D56        0.82234  -0.00101  -0.02146  -0.05287  -0.07471   0.74764
   D57       -3.00297   0.00060   0.01069  -0.00392   0.00684  -2.99614
   D58        0.07711  -0.00026  -0.02844  -0.00600  -0.03335   0.04376
   D59        0.03446   0.00044   0.00260  -0.00306   0.00025   0.03471
   D60        3.11455  -0.00042  -0.03653  -0.00514  -0.03994   3.07461
   D61        3.03858  -0.00092  -0.00788  -0.01245  -0.02055   3.01803
   D62       -0.11308  -0.00044  -0.00446  -0.00730  -0.01149  -0.12457
   D63       -0.00743  -0.00055   0.00050  -0.01208  -0.01198  -0.01941
   D64        3.12409  -0.00006   0.00392  -0.00694  -0.00292   3.12117
   D65       -0.04945  -0.00020  -0.00469   0.01701   0.01162  -0.03783
   D66        2.94036  -0.00101  -0.04058  -0.02977  -0.06588   2.87448
   D67       -3.13191   0.00056   0.03312   0.01866   0.05063  -3.08128
   D68       -0.14210  -0.00025  -0.00277  -0.02812  -0.02687  -0.16897
   D69       -0.02336   0.00045  -0.00348   0.02336   0.01985  -0.00351
   D70        3.12662   0.00072   0.00567   0.00970   0.01674  -3.13982
   D71        3.12836  -0.00004  -0.00691   0.01817   0.01074   3.13910
   D72       -0.00485   0.00023   0.00224   0.00451   0.00763   0.00278
   D73        0.04385  -0.00013   0.00493  -0.02436  -0.01903   0.02482
   D74       -2.91756   0.00262   0.05167   0.04026   0.09660  -2.82096
   D75       -3.10630  -0.00041  -0.00441  -0.01042  -0.01585  -3.12215
   D76        0.21548   0.00234   0.04234   0.05420   0.09977   0.31525
   D77       -0.99270   0.00325   0.08164   0.07880   0.16823  -0.82447
   D78       -2.83262   0.00412   0.08133   0.07284   0.15350  -2.67912
   D79        0.84656  -0.00131   0.01815   0.03367   0.04424   0.89080
   D80        1.95036   0.00109   0.03190   0.01223   0.05178   2.00214
   D81        0.11044   0.00196   0.03159   0.00627   0.03705   0.14749
   D82       -2.49357  -0.00347  -0.03159  -0.03290  -0.07221  -2.56578
   D83       -1.06150   0.00011  -0.00125   0.00041  -0.00070  -1.06220
   D84        3.08864   0.00017  -0.00228   0.00195  -0.00071   3.08793
   D85        1.06619  -0.00010  -0.00201  -0.00061  -0.00238   1.06382
   D86        1.07011  -0.00005   0.00151  -0.00357  -0.00192   1.06819
   D87       -1.06295   0.00001   0.00048  -0.00203  -0.00193  -1.06487
   D88       -3.08539  -0.00026   0.00075  -0.00459  -0.00359  -3.08898
   D89       -3.13721   0.00005   0.00040  -0.00111  -0.00057  -3.13778
   D90        1.01292   0.00011  -0.00063   0.00043  -0.00058   1.01234
   D91       -1.00952  -0.00016  -0.00036  -0.00213  -0.00225  -1.01177
   D92        0.02789  -0.00016  -0.00166  -0.00563  -0.00755   0.02034
   D93       -3.12510  -0.00028  -0.00711  -0.00325  -0.01120  -3.13630
   D94        2.16520  -0.00025   0.00146  -0.00787  -0.00596   2.15924
   D95       -0.98779  -0.00036  -0.00399  -0.00550  -0.00961  -0.99740
   D96       -2.10268   0.00002  -0.00317  -0.00556  -0.00896  -2.11164
   D97        1.02751  -0.00010  -0.00862  -0.00319  -0.01261   1.01490
   D98        3.12451  -0.00018  -0.00533   0.00567  -0.00058   3.12393
   D99        0.01777  -0.00008   0.00339  -0.00597  -0.00208   0.01569
   D100      -0.00710  -0.00008  -0.00052   0.00356   0.00270  -0.00440
   D101      -3.11385   0.00001   0.00819  -0.00808   0.00120  -3.11265
   D102      -3.12925   0.00017   0.00386  -0.00427   0.00013  -3.12912
   D103       0.00174   0.00013   0.00149   0.00155   0.00354   0.00528
   D104       0.00372   0.00007  -0.00023  -0.00252  -0.00253   0.00119
   D105       3.13471   0.00003  -0.00260   0.00331   0.00088   3.13559
   D106       0.00813   0.00005   0.00108  -0.00348  -0.00203   0.00610
   D107       3.11225   0.00060   0.01633   0.01227   0.03256  -3.13838
   D108       3.11753  -0.00003  -0.00691   0.00739  -0.00045   3.11708
   D109      -0.06154   0.00053   0.00834   0.02314   0.03414  -0.02740
   D110       0.00126  -0.00005   0.00092   0.00040   0.00135   0.00262
   D111       3.13123   0.00002  -0.00183   0.00750   0.00626   3.13749
   D112      -3.12980   0.00000   0.00329  -0.00534  -0.00199  -3.13178
   D113       0.00017   0.00006   0.00054   0.00176   0.00292   0.00308
   D114      -0.00571   0.00000  -0.00122   0.00189   0.00041  -0.00529
   D115      -3.11118  -0.00078  -0.02102  -0.01480  -0.03330   3.13870
   D116      -3.13530  -0.00007   0.00161  -0.00548  -0.00468  -3.13998
   D117       0.04241  -0.00085  -0.01819  -0.02217  -0.03840   0.00401
   D118      -1.21453  -0.00562  -0.09239  -0.08870  -0.18046  -1.39499
   D119       0.99894   0.00349   0.02353   0.02926   0.04995   1.04888
   D120       3.00498  -0.00138  -0.03882  -0.03636  -0.07584   2.92915
   D121       1.88368  -0.00488  -0.07180  -0.06978  -0.14024   1.74344
   D122      -2.18603   0.00423   0.04413   0.04818   0.09017  -2.09587
   D123      -0.17999  -0.00065  -0.01823  -0.01743  -0.03561  -0.21560
   D124      -1.45812   0.00365   0.03830   0.04420   0.08801  -1.37011
   D125       2.61497  -0.00457  -0.05446  -0.05998  -0.12120   2.49377
   D126       0.60118  -0.00005  -0.00607  -0.00270  -0.00791   0.59327
   D127       1.48472   0.00637   0.10752   0.11283   0.22614   1.71086
   D128      -0.72537  -0.00185   0.01477   0.00865   0.01692  -0.70845
   D129      -2.73916   0.00267   0.06316   0.06593   0.13021  -2.60895
         Item               Value     Threshold  Converged?
 Maximum Force            0.017339     0.000450     NO 
 RMS     Force            0.002131     0.000300     NO 
 Maximum Displacement     0.633519     0.001800     NO 
 RMS     Displacement     0.183893     0.001200     NO 
 Predicted change in Energy=-1.201342D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384183   -2.648124    3.075848
      2          6           0       -3.085426   -3.420535    1.758056
      3          6           0       -1.863297   -2.886252    1.067251
      4          6           0       -1.726062   -1.990673    0.021595
      5          7           0       -0.554724   -3.118226    1.513345
      6          6           0        0.317120   -2.362780    0.784855
      7          7           0       -0.370596   -1.637449   -0.121983
      8          6           0       -2.046018    4.208499    2.700645
      9          6           0       -2.104131    4.456942    1.166809
     10          6           0       -1.100124    3.624599    0.421513
     11          6           0       -1.232237    2.366212   -0.134705
     12          7           0        0.259638    3.935555    0.274233
     13          6           0        0.906068    2.887808   -0.323044
     14          7           0        0.020058    1.903877   -0.566684
     15          6           0        5.226578    0.279527    2.435486
     16          6           0        5.383815   -0.184048    0.974320
     17          6           0        4.090920   -0.241926    0.202606
     18          6           0        2.770844    0.055682    0.521920
     19          7           0        4.052971   -0.649494   -1.139109
     20          6           0        2.774234   -0.597473   -1.602025
     21          7           0        1.964719   -0.165894   -0.612534
     22          1           0       -4.294984   -3.044546    3.536906
     23          1           0       -3.539432   -1.580296    2.880914
     24          1           0       -2.571049   -2.751937    3.805079
     25          1           0       -3.940944   -3.318477    1.081622
     26          1           0       -2.975365   -4.494102    1.961369
     27          1           0       -2.505530   -1.557118   -0.578410
     28          1           0       -0.297946   -3.741757    2.271821
     29          1           0        1.382761   -2.347551    0.934143
     30          1           0       -2.231541    3.153691    2.934866
     31          1           0       -2.814344    4.807976    3.200547
     32          1           0       -1.075251    4.492305    3.125656
     33          1           0       -3.103758    4.187456    0.807371
     34          1           0       -1.970125    5.522856    0.941442
     35          1           0       -2.128386    1.766307   -0.155858
     36          1           0        0.694611    4.804942    0.565729
     37          1           0        1.958326    2.867153   -0.550505
     38          1           0        4.810423    1.292671    2.497050
     39          1           0        4.585931   -0.399610    3.011331
     40          1           0        6.206640    0.297811    2.922247
     41          1           0        5.853453   -1.178543    0.954615
     42          1           0        6.074733    0.493844    0.451420
     43          1           0        2.365637    0.427720    1.447938
     44          1           0        4.860151   -0.934481   -1.685899
     45          1           0        2.478890   -0.857928   -2.605921
     46          8           0       -1.523800    0.104720   -2.148494
     47          1           0       -1.530638   -0.452274   -2.952724
     48          1           0       -2.371186    0.588283   -2.049592
     49         28           0        0.133205    0.016473   -0.944635
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.556423   0.000000
     3  C    2.530664   1.502088   0.000000
     4  C    3.536958   2.628246   1.383580   0.000000
     5  N    3.266229   2.560415   1.401847   2.206519   0.000000
     6  C    4.362306   3.693681   2.260086   2.212605   1.364371
     7  N    4.508802   3.752898   2.280778   1.408073   2.213798
     8  C    6.996051   7.756997   7.282641   6.760873   7.570636
     9  C    7.467592   7.960350   7.347818   6.559435   7.739763
    10  C    7.183973   7.440544   6.587154   5.664186   6.852390
    11  C    6.331041   6.364220   5.425064   4.387566   5.766641
    12  N    8.029402   8.216036   7.188378   6.255158   7.207940
    13  C    7.784938   7.749722   6.553020   5.553958   6.448153
    14  N    6.751119   6.587702   5.400196   4.308425   5.466115
    15  C    9.117369   9.123529   7.884197   7.701940   6.768939
    16  C    9.346972   9.100392   7.735062   7.397426   6.645765
    17  C    8.361965   8.001432   6.572121   6.076854   5.618998
    18  C    7.191486   6.921562   5.516125   4.965889   4.702767
    19  N    8.779045   8.187120   6.698757   6.045098   5.861826
    20  C    8.000860   7.320890   5.819815   4.982951   5.209768
    21  N    6.955313   6.458819   4.987558   4.165789   4.425293
    22  H    1.095118   2.183737   3.469489   4.479668   4.253208
    23  H    1.096521   2.203047   2.793622   3.410635   3.625460
    24  H    1.097152   2.214027   2.831017   3.950732   3.074375
    25  H    2.176303   1.095395   2.122178   2.791492   3.419498
    26  H    2.194728   1.098178   2.149726   3.404503   2.820153
    27  H    3.913556   3.044285   2.210715   1.074964   3.258548
    28  H    3.371551   2.852575   2.152487   3.188939   1.014895
    29  H    5.234597   4.668493   3.293146   3.259584   2.164085
    30  H    5.916884   6.733087   6.332812   5.933560   6.646005
    31  H    7.478883   8.358389   8.040932   7.583648   8.412919
    32  H    7.504623   8.277933   7.700724   7.217184   7.796838
    33  H    7.207619   7.667181   7.186350   6.378461   7.769746
    34  H    8.562719   9.049586   8.410728   7.573559   8.774892
    35  H    5.613212   5.610911   4.817943   3.782624   5.396416
    36  H    8.859201   9.130652   8.120892   7.234370   8.076844
    37  H    8.491827   8.384743   7.093914   6.123764   6.811730
    38  H    9.111336   9.225229   8.002891   7.722296   7.014877
    39  H    8.281468   8.339449   7.180208   7.163188   6.005096
    40  H   10.034242  10.075909   8.871480   8.750925   7.705217
    41  H    9.591310   9.250708   7.904252   7.679787   6.718578
    42  H   10.306826  10.046799   8.649660   8.198168   7.623938
    43  H    6.720963   6.679770   5.386207   4.962366   4.594184
    44  H    9.673668   9.009633   7.522899   6.885439   6.657686
    45  H    8.358404   7.521493   6.038285   5.086115   5.592862
    46  O    6.191359   5.488828   4.404792   3.023387   4.973485
    47  H    6.678403   5.780950   4.711169   3.354316   5.292020
    48  H    6.145781   5.574849   4.695217   3.370017   5.452729
    49  Ni   5.969622   5.429286   4.057034   2.901570   4.042431
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349597   0.000000
     8  C    7.241296   6.704429   0.000000
     9  C    7.246858   6.465890   1.554912   0.000000
    10  C    6.163547   5.340108   2.535763   1.502096   0.000000
    11  C    5.060579   4.095349   3.477854   2.612526   1.382162
    12  N    6.319261   5.622504   3.358277   2.579911   1.402619
    13  C    5.398423   4.706192   4.427384   3.707175   2.263191
    14  N    4.485451   3.590454   4.500599   3.746374   2.278646
    15  C    5.814564   6.445448   8.270295   8.532270   7.434565
    16  C    5.518530   6.035519   8.802106   8.811650   7.540083
    17  C    4.367906   4.685932   7.981759   7.835031   6.476486
    18  C    3.455265   3.626286   6.722715   6.599421   5.266085
    19  N    4.538014   4.645271   8.691459   8.324833   6.874431
    20  C    3.853689   3.627951   8.052649   7.550629   6.077109
    21  N    3.081166   2.803535   6.796946   6.410321   4.983007
    22  H    5.413880   5.546911   7.639623   8.166365   8.024357
    23  H    4.458558   4.366026   5.981047   6.437895   6.252184
    24  H    4.196989   4.637445   7.067043   7.690671   7.366977
    25  H    4.374075   4.125761   7.928892   7.989886   7.530757
    26  H    4.094774   4.391542   8.783250   9.028376   8.473547
    27  H    3.236500   2.184657   6.648736   6.275017   5.461246
    28  H    2.119186   3.188054   8.151455   8.467705   7.637430
    29  H    1.076156   2.166543   7.606500   7.649424   6.487996
    30  H    6.445903   5.980173   1.096311   2.200164   2.796213
    31  H    8.189101   7.652099   1.095262   2.182594   3.473033
    32  H    7.376329   6.972631   1.097073   2.212899   2.840056
    33  H    7.389756   6.501030   2.168811   1.095935   2.116658
    34  H    8.212141   7.413456   2.197291   1.097688   2.151884
    35  H    4.890275   3.830996   3.759081   2.998259   2.200893
    36  H    7.180999   6.565974   3.524863   2.883637   2.152924
    37  H    5.641715   5.089101   5.329536   4.688299   3.297372
    38  H    6.040174   6.502914   7.453475   7.719664   6.684334
    39  H    5.199422   5.993085   8.081704   8.470259   7.431867
    40  H    6.806882   7.501507   9.135040   9.457740   8.408924
    41  H    5.664117   6.333122   9.719593   9.753300   8.467975
    42  H    6.435960   6.812742   9.208923   9.116564   7.828224
    43  H    3.524627   3.770484   5.943590   6.024325   4.825462
    44  H    5.365054   5.504608   9.663704   9.257787   7.794311
    45  H    4.293622   3.859685   8.619925   7.967773   6.485965
    46  O    4.252303   2.910633   6.373998   5.501805   4.378811
    47  H    4.586256   3.280767   7.344998   6.434272   5.309586
    48  H    4.895901   3.559764   5.981341   5.038162   4.115965
    49  Ni   2.947169   1.914688   5.967425   5.402003   4.050437
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.203579   0.000000
    13  C    2.209045   1.368351   0.000000
    14  N    1.403069   2.211844   1.346289   0.000000
    15  C    7.257852   6.535138   5.751472   6.225704   0.000000
    16  C    7.176761   6.611991   5.582980   5.958524   1.540984
    17  C    5.937353   5.668791   4.496090   4.665640   2.558786
    18  C    4.668443   4.628273   3.494609   3.488224   3.121293
    19  N    6.167392   6.116337   4.804317   4.807469   3.875327
    20  C    5.195023   5.512883   4.156082   3.861887   4.804645
    21  N    4.106143   4.529408   3.244941   2.840381   4.486485
    22  H    7.220626   8.950498   8.783108   7.742476  10.145085
    23  H    5.476498   7.186955   7.070486   6.057670   8.972195
    24  H    6.596193   8.074788   7.806309   6.892224   8.477532
    25  H    6.413441   8.421267   7.999036   6.758656   9.940928
    26  H    7.382136   9.185357   8.647350   7.503183   9.501799
    27  H    4.148574   6.208270   5.609063   4.284533   8.499549
    28  H    6.631105   7.952507   7.220395   6.327039   6.835048
    29  H    5.495472   6.416721   5.405252   4.709999   4.891881
    30  H    3.322800   3.727768   4.530923   4.346561   8.008354
    31  H    4.425966   4.332874   5.472130   5.537116   9.260054
    32  H    3.895493   3.197266   4.288772   4.640370   7.611628
    33  H    2.776154   3.414693   4.364129   4.106213   9.344365
    34  H    3.415695   2.817186   4.100596   4.396849   9.028688
    35  H    1.078618   3.254731   3.239386   2.191692   7.938581
    36  H    3.186025   1.014892   2.123684   3.186465   6.671888
    37  H    3.256305   2.169611   1.076760   2.164496   5.127711
    38  H    6.677751   5.712739   5.073597   5.719059   1.097012
    39  H    7.169267   6.708365   5.955382   6.241430   1.096929
    40  H    8.304223   7.457344   6.733206   7.281888   1.094437
    41  H    7.997431   7.609709   6.530256   6.770832   2.170696
    42  H    7.565785   6.759592   5.748561   6.299509   2.168366
    43  H    4.382602   4.256491   3.364335   3.426293   3.030214
    44  H    7.100561   6.980264   5.665866   5.721488   4.312065
    45  H    5.502222   6.016464   4.660024   4.222784   5.853151
    46  O    3.042154   4.870888   4.120934   2.850015   8.161558
    47  H    3.996766   5.733357   4.899887   3.694495   8.673426
    48  H    2.850443   4.850322   4.359950   3.106098   8.828208
    49  Ni   2.835787   4.106194   3.037804   1.928197   6.118567
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506808   0.000000
    18  C    2.662659   1.390371   0.000000
    19  N    2.540545   1.402766   2.213625   0.000000
    20  C    3.690310   2.262028   2.222108   1.360943   0.000000
    21  N    3.769436   2.278369   1.409226   2.207248   1.349321
    22  H   10.412898   9.449636   8.284171   9.863556   9.075826
    23  H    9.230869   8.196758   6.932594   8.641271   7.805451
    24  H    8.825367   7.978709   6.870057   8.528945   7.902565
    25  H    9.838053   8.645731   7.533015   8.715376   7.726541
    26  H    9.456570   8.432474   7.469368   8.590196   7.806368
    27  H    8.157086   6.771475   5.626009   6.644705   5.463023
    28  H    6.828119   5.982692   5.186537   6.334588   5.859308
    29  H    4.548713   3.507553   2.805750   3.783093   3.380994
    30  H    8.542710   7.679126   6.359547   8.399796   7.727380
    31  H    9.853233   9.064868   7.807283   9.786552   9.138697
    32  H    8.259300   7.592528   6.423045   8.421696   7.941998
    33  H    9.548655   8.470452   7.187767   8.854582   7.953083
    34  H    9.308612   8.397312   7.248640   8.871543   8.150865
    35  H    7.843108   6.545323   5.233362   6.709101   5.631566
    36  H    6.858979   6.094066   5.183448   6.628417   6.181430
    37  H    4.834138   3.844673   3.116834   4.135311   3.711474
    38  H    2.197312   2.852568   3.096960   4.191347   4.951881
    39  H    2.198295   2.856368   3.114322   4.191973   4.960288
    40  H    2.168790   3.487698   4.198201   4.693644   5.749085
    41  H    1.099986   2.132907   3.348584   2.811638   4.044210
    42  H    1.100149   2.130441   3.333562   2.815053   4.037437
    43  H    3.115762   2.230668   1.077087   3.271131   3.243493
    44  H    2.813208   2.153556   3.196888   1.015745   2.114630
    45  H    4.659488   3.296350   3.271590   2.161646   1.078365
    46  O    7.586204   6.096959   5.057419   5.717348   4.389169
    47  H    7.956336   6.449982   5.552830   5.874077   4.514133
    48  H    8.359460   6.893508   5.773803   6.605365   5.299215
    49  Ni   5.593881   4.128733   3.018188   3.980690   2.790004
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.042908   0.000000
    23  H    6.670861   1.773475   0.000000
    24  H    6.839306   1.769036   1.778930   0.000000
    25  H    6.905490   2.495757   2.533759   3.100774   0.000000
    26  H    7.054274   2.514941   3.107089   2.568634   1.757383
    27  H    4.681858   4.727622   3.610597   4.543882   2.813983
    28  H    5.121128   4.250043   3.943368   2.915069   3.855798
    29  H    2.736880   6.284661   5.348513   4.902899   5.413528
    30  H    6.419680   6.560365   4.911631   5.979044   6.945900
    31  H    7.881524   7.997970   6.437230   7.587946   8.473388
    32  H    6.701813   8.206091   6.558092   7.428194   8.567297
    33  H    6.830611   7.821204   6.144619   7.577942   7.557454
    34  H    7.089409   9.248880   7.528548   8.776885   9.059411
    35  H    4.549226   6.440105   4.734214   6.024906   5.538208
    36  H    5.264094   9.764139   8.003653   8.846713   9.367201
    37  H    3.033689   9.526752   7.860012   8.429740   8.702140
    38  H    4.460376  10.139092   8.838630   8.517976   9.992624
    39  H    4.478591   9.281303   8.211733   7.575345   9.216896
    40  H    5.541082  11.037811   9.925468   9.334248  10.928811
    41  H    4.313196  10.636775   9.596788   9.031775  10.026249
    42  H    4.296448  11.382946  10.130975   9.825052  10.735209
    43  H    2.181435   7.796428   6.399640   6.327495   7.344463
    44  H    3.182195  10.749259   9.582581   9.416832   9.529002
    45  H    2.171836   9.402180   8.176024   8.377952   7.801701
    46  O    3.821279   7.065488   5.674240   6.685975   5.290984
    47  H    4.216162   7.515104   6.272082   7.213793   5.504602
    48  H    4.629685   6.935950   5.511571   6.743455   5.247039
    49  Ni   1.870292   7.004492   5.538300   6.126734   5.641480
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.911150   0.000000
    28  H    2.798388   4.215435   0.000000
    29  H    4.965494   4.246341   2.560853   0.000000
    30  H    7.745303   5.883018   7.192053   6.879662   0.000000
    31  H    9.385635   7.408799   8.960621   8.599642   1.773952
    32  H    9.258591   7.236112   8.314627   7.591323   1.779128
    33  H    8.758861   5.939562   8.537542   7.927878   2.521045
    34  H   10.118805   7.261036   9.507847   8.554835   3.107253
    35  H    6.662788   3.371341   6.291495   5.517253   3.389403
    36  H   10.093996   7.212889   8.771658   7.194959   4.111181
    37  H    9.210803   6.284980   7.532196   5.452394   5.457555
    38  H    9.715564   8.432255   7.175767   5.238584   7.296872
    39  H    8.662591   8.032117   5.963982   4.285964   7.688285
    40  H   10.401679   9.570647   7.684452   5.849813   8.908373
    41  H    9.484435   8.506826   6.792997   4.621048   9.383857
    42  H   10.443362   8.881887   7.865443   5.506464   9.068433
    43  H    7.281088   5.636838   5.015775   2.988672   5.547605
    44  H    9.347127   7.474455   7.081688   4.577514   9.399826
    45  H    7.989418   5.426243   6.310281   3.994062   8.305514
    46  O    6.336180   2.488105   5.986426   4.895344   5.969730
    47  H    6.524716   2.794363   6.295721   5.214184   6.939594
    48  H    6.502575   2.604836   6.459271   5.622625   5.607641
    49  Ni   6.201077   3.094065   4.965458   3.267998   5.521295
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769097   0.000000
    33  H    2.489196   3.095516   0.000000
    34  H    2.515415   2.575583   1.756813   0.000000
    35  H    4.581238   4.394142   2.782287   3.916730   0.000000
    36  H    4.388057   3.127839   3.855813   2.785208   4.209905
    37  H    6.373034   5.035659   5.404786   4.971055   4.250744
    38  H    8.425518   6.728593   8.594711   8.141880   7.443743
    39  H    9.050902   7.482839   9.221168   9.074245   7.733326
    40  H   10.089459   8.406015  10.309488   9.903745   9.005768
    41  H   10.770948   9.212973  10.442569  10.301325   8.579921
    42  H   10.255980   8.617510   9.900210   9.500043   8.323407
    43  H    7.006460   5.583484   6.667849   6.709380   4.955826
    44  H   10.758766   9.371769   9.791551   9.759754   7.646890
    45  H    9.686891   8.608593   8.262712   8.549381   5.840925
    46  O    7.238671   6.875227   5.282247   6.253247   2.664018
    47  H    8.196394   7.848753   6.175768   7.145617   3.619650
    48  H    6.750270   6.610901   4.653272   5.784215   2.243417
    49  Ni   6.987781   6.169336   5.562783   6.188823   2.966291
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.568652   0.000000
    38  H    5.745081   4.461059   0.000000
    39  H    6.943392   5.501157   1.782889   0.000000
    40  H    7.499991   6.058853   1.766341   1.766643   0.000000
    41  H    7.909928   5.814212   3.094174   2.538391   2.485144
    42  H    6.895240   4.856054   2.534009   3.093207   2.482098
    43  H    4.767671   3.179703   2.797455   2.838729   4.116281
    44  H    7.440600   4.915500   4.739171   4.735532   4.956470
    45  H    6.731352   4.286251   6.008446   6.016909   6.767015
    46  O    5.863483   4.723326   7.944475   8.012925   9.247129
    47  H    6.705935   5.381647   8.541307   8.543135   9.743890
    48  H    5.832600   5.117146   8.528987   8.659697   9.918803
    49  Ni   5.052307   3.407753   5.945607   5.970726   7.205452
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760411   0.000000
    43  H    3.871474   3.841199   0.000000
    44  H    2.831701   2.843142   4.230737   0.000000
    45  H    4.916084   4.909654   4.254349   2.553958   0.000000
    46  O    8.105548   8.040440   5.307200   6.484502   4.142156
    47  H    8.385676   8.386000   5.943162   6.532959   4.044891
    48  H    8.932615   8.808945   5.890330   7.398872   5.091587
    49  Ni   6.144628   6.121977   3.298073   4.878299   3.004444
                   46         47         48         49
    46  O    0.000000
    47  H    0.978302   0.000000
    48  H    0.980651   1.613978   0.000000
    49  Ni   2.050056   2.649626   2.796403   0.000000
 Stoichiometry    C15H26N6NiO(2+)
 Framework group  C1[X(C15H26N6NiO)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.368636   -2.444553    2.071859
      2          6           0       -3.969017   -3.202393    0.772461
      3          6           0       -2.606140   -2.794915    0.289975
      4          6           0       -2.216315   -1.887501   -0.679009
      5          7           0       -1.412040   -3.196294    0.904950
      6          6           0       -0.362792   -2.526279    0.346679
      7          7           0       -0.823274   -1.693987   -0.610744
      8          6           0       -2.222117    4.212007    2.237388
      9          6           0       -2.025849    4.517001    0.725366
     10          6           0       -1.024069    3.596270    0.088982
     11          6           0       -1.214715    2.382054   -0.543238
     12          7           0        0.368951    3.747454    0.152062
     13          6           0        0.973226    2.650695   -0.399622
     14          7           0        0.026938    1.788310   -0.815944
     15          6           0        4.518349   -0.545880    2.808717
     16          6           0        4.834929   -0.975557    1.363108
     17          6           0        3.671227   -0.852725    0.413803
     18          6           0        2.360860   -0.410561    0.557184
     19          7           0        3.784809   -1.207541   -0.938586
     20          6           0        2.602120   -0.987723   -1.575054
     21          7           0        1.710215   -0.496084   -0.689919
     22          1           0       -5.376237   -2.744680    2.378369
     23          1           0       -4.371643   -1.359886    1.911089
     24          1           0       -3.688446   -2.669130    2.902913
     25          1           0       -4.698808   -2.976271   -0.012501
     26          1           0       -4.012295   -4.287642    0.934812
     27          1           0       -2.845058   -1.344088   -1.360867
     28          1           0       -1.341705   -3.871146    1.659695
     29          1           0        0.664169   -2.643393    0.646257
     30          1           0       -2.558267    3.179619    2.389296
     31          1           0       -2.982639    4.881780    2.652852
     32          1           0       -1.298459    4.363460    2.809653
     33          1           0       -2.985873    4.380999    0.214553
     34          1           0       -1.740365    5.566261    0.575461
     35          1           0       -2.160150    1.894466   -0.721642
     36          1           0        0.852027    4.548413    0.545899
     37          1           0        2.038296    2.512231   -0.476206
     38          1           0        4.215103    0.507052    2.861730
     39          1           0        3.727345   -1.162645    3.252753
     40          1           0        5.412003   -0.661083    3.429927
     41          1           0        5.186695   -2.017776    1.360009
     42          1           0        5.667416   -0.367808    0.978486
     43          1           0        1.868829   -0.024134    1.433937
     44          1           0        4.626010   -1.568314   -1.378995
     45          1           0        2.429822   -1.177184   -2.622570
     46          8           0       -1.461602    0.240479   -2.689725
     47          1           0       -1.413299   -0.284380   -3.513900
     48          1           0       -2.254053    0.818141   -2.687762
     49         28           0       -0.020113   -0.085334   -1.268921
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1998771      0.1789547      0.1249744
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       91 beta electrons
       nuclear repulsion energy      2232.3080541964 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13273 LenP2D=   52613.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.55D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Ni_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999058   -0.013943   -0.022596    0.034311 Ang=  -4.97 deg.
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1159.73863228     A.U. after   18 cycles
            NFock= 18  Conv=0.95D-08     -V/T= 2.0635
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13273 LenP2D=   52613.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000182465    0.000085389   -0.000513277
      3        6           0.000140363   -0.000733277   -0.000517579
      4        6          -0.001925566    0.003488856    0.003290852
      5        7           0.000275488    0.000898956    0.000127338
      6        6           0.000569540    0.000959873   -0.000766944
      7        7           0.001558722   -0.010538591   -0.005610691
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000428727   -0.000037260   -0.000371117
     10        6           0.000680684    0.000287460   -0.000509430
     11        6          -0.002401699   -0.001623896    0.004538311
     12        7          -0.000868049   -0.000202133    0.000440583
     13        6          -0.000800052   -0.001140462   -0.000022744
     14        7           0.005568733    0.003647930   -0.007927899
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000386061    0.000066102   -0.000089900
     17        6          -0.000828177    0.000522923    0.000608683
     18        6          -0.000314964    0.001901001   -0.000635361
     19        7           0.000570497   -0.000275912   -0.000974756
     20        6          -0.000461396    0.000188995   -0.001100915
     21        7           0.008185995   -0.001417644    0.000960591
     22        1           0.000050257    0.000089349    0.000166190
     23        1           0.000038927   -0.000051537   -0.000107486
     24        1           0.000064636   -0.000007960    0.000037030
     25        1           0.000161104   -0.000534826   -0.000393076
     26        1           0.000019714    0.000337807    0.000681575
     27        1           0.000057077   -0.000761528   -0.000527677
     28        1           0.000137244   -0.000247375   -0.000555889
     29        1           0.000105394   -0.000409951   -0.000137609
     30        1           0.000039878   -0.000080300    0.000030956
     31        1           0.000056807   -0.000099353    0.000066601
     32        1           0.000024808   -0.000112945   -0.000161103
     33        1          -0.000061294    0.000824905   -0.000829077
     34        1           0.000549055   -0.000006252    0.000963031
     35        1           0.000540568   -0.000013156   -0.000267439
     36        1           0.000105143    0.000028053   -0.000570005
     37        1           0.000024202    0.000265264   -0.000608224
     38        1          -0.000126834   -0.000013393   -0.000103825
     39        1          -0.000145804   -0.000048417   -0.000143472
     40        1          -0.000095648    0.000000870    0.000039373
     41        1           0.000039878    0.000119870    0.000210652
     42        1           0.000067599   -0.000142808    0.000150448
     43        1           0.000217049   -0.000656145    0.000475593
     44        1          -0.000266343   -0.000030061    0.000221287
     45        1          -0.000064341   -0.000393318    0.000094728
     46        8          -0.000229331   -0.003958182    0.005652278
     47        1           0.000977602    0.000507931    0.000517126
     48        1           0.006343879    0.002071248   -0.001276072
     49       28          -0.016557105    0.006783483    0.004770192
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.016557105 RMS     0.002390317

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.008665277 RMS     0.001140112
 Search for a local minimum.
 Step number   5 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    4    5
 DE= -1.28D-02 DEPred=-1.20D-02 R= 1.07D+00
 TightC=F SS=  1.41D+00  RLast= 7.89D-01 DXNew= 2.3098D+00 2.3670D+00
 Trust test= 1.07D+00 RLast= 7.89D-01 DXMaxT set to 2.31D+00
 ITU=  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00714   0.00729
     Eigenvalues ---    0.00757   0.00888   0.01203   0.01226   0.01384
     Eigenvalues ---    0.01437   0.01448   0.01566   0.01612   0.01801
     Eigenvalues ---    0.01836   0.01845   0.01880   0.01926   0.01948
     Eigenvalues ---    0.01958   0.02016   0.02132   0.02143   0.02179
     Eigenvalues ---    0.02240   0.02278   0.02286   0.02443   0.03224
     Eigenvalues ---    0.03447   0.03548   0.03826   0.04081   0.04150
     Eigenvalues ---    0.05266   0.05302   0.05317   0.05323   0.05330
     Eigenvalues ---    0.05373   0.05574   0.05578   0.05581   0.06986
     Eigenvalues ---    0.08029   0.08923   0.09279   0.09351   0.09656
     Eigenvalues ---    0.11237   0.11649   0.12648   0.12807   0.12931
     Eigenvalues ---    0.13106   0.15524   0.15882   0.15957   0.15992
     Eigenvalues ---    0.15996   0.15996   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16005
     Eigenvalues ---    0.16053   0.16927   0.17450   0.21986   0.22047
     Eigenvalues ---    0.22193   0.22629   0.22699   0.22810   0.22981
     Eigenvalues ---    0.23338   0.23449   0.23688   0.24445   0.24567
     Eigenvalues ---    0.24808   0.27362   0.27425   0.28016   0.31755
     Eigenvalues ---    0.32017   0.32132   0.33710   0.33717   0.33761
     Eigenvalues ---    0.33782   0.33843   0.33906   0.34021   0.34023
     Eigenvalues ---    0.34088   0.34097   0.34109   0.34205   0.34238
     Eigenvalues ---    0.34254   0.34391   0.35703   0.36003   0.36195
     Eigenvalues ---    0.36316   0.36340   0.36358   0.39147   0.39444
     Eigenvalues ---    0.40084   0.42762   0.42781   0.43005   0.45221
     Eigenvalues ---    0.45357   0.45423   0.45567   0.45578   0.45611
     Eigenvalues ---    0.49408   0.49603   0.49752   0.52991   0.54097
     Eigenvalues ---    0.54305   0.54932   0.607921000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-4.10940448D-03 EMin= 2.29996880D-03
 Quartic linear search produced a step of  0.48705.
 Iteration  1 RMS(Cart)=  0.10538281 RMS(Int)=  0.00301898
 Iteration  2 RMS(Cart)=  0.00853472 RMS(Int)=  0.00159897
 Iteration  3 RMS(Cart)=  0.00002468 RMS(Int)=  0.00159893
 New curvilinear step failed, DQL= 2.34D-04 SP=-2.05D-04.
 ITry= 1 IFail=1 DXMaxC= 4.41D-01 DCOld= 1.00D+10 DXMaxT= 2.31D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10266287 RMS(Int)=  0.00283788
 Iteration  2 RMS(Cart)=  0.00803552 RMS(Int)=  0.00157491
 Iteration  3 RMS(Cart)=  0.00002057 RMS(Int)=  0.00157488
 New curvilinear step failed, DQL= 2.47D-04 SP=-1.49D-04.
 ITry= 2 IFail=1 DXMaxC= 4.26D-01 DCOld= 1.00D+10 DXMaxT= 2.31D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10009085 RMS(Int)=  0.00267153
 Iteration  2 RMS(Cart)=  0.00755586 RMS(Int)=  0.00155178
 Iteration  3 RMS(Cart)=  0.00001691 RMS(Int)=  0.00155176
 New curvilinear step failed, DQL= 2.59D-04 SP=-1.08D-04.
 ITry= 3 IFail=1 DXMaxC= 4.11D-01 DCOld= 1.00D+10 DXMaxT= 2.31D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09767776 RMS(Int)=  0.00251967
 Iteration  2 RMS(Cart)=  0.00709745 RMS(Int)=  0.00152951
 Iteration  3 RMS(Cart)=  0.00001359 RMS(Int)=  0.00152950
 New curvilinear step failed, DQL= 2.72D-04 SP=-7.04D-05.
 ITry= 4 IFail=1 DXMaxC= 3.96D-01 DCOld= 1.00D+10 DXMaxT= 2.31D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09543474 RMS(Int)=  0.00238185
 Iteration  2 RMS(Cart)=  0.00665981 RMS(Int)=  0.00150803
 Iteration  3 RMS(Cart)=  0.00001056 RMS(Int)=  0.00150803
 New curvilinear step failed, DQL= 2.85D-04 SP=-3.81D-05.
 ITry= 5 IFail=1 DXMaxC= 3.81D-01 DCOld= 1.00D+10 DXMaxT= 2.31D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09337318 RMS(Int)=  0.00225748
 Iteration  2 RMS(Cart)=  0.00624260 RMS(Int)=  0.00148729
 Iteration  3 RMS(Cart)=  0.00000777 RMS(Int)=  0.00148728
 New curvilinear step failed, DQL= 2.97D-04 SP=-3.33D-05.
 ITry= 6 IFail=1 DXMaxC= 3.67D-01 DCOld= 1.00D+10 DXMaxT= 2.31D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09150455 RMS(Int)=  0.00214598
 Iteration  2 RMS(Cart)=  0.00584637 RMS(Int)=  0.00146722
 Iteration  3 RMS(Cart)=  0.00000527 RMS(Int)=  0.00146721
 New curvilinear step failed, DQL= 3.07D-04 SP=-1.70D-05.
 ITry= 7 IFail=1 DXMaxC= 3.52D-01 DCOld= 1.00D+10 DXMaxT= 2.31D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08984015 RMS(Int)=  0.00204679
 Iteration  2 RMS(Cart)=  0.00547192 RMS(Int)=  0.00144776
 Iteration  3 RMS(Cart)=  0.00000289 RMS(Int)=  0.00144776
 New curvilinear step failed, DQL= 3.16D-04 SP=-1.32D-05.
 ITry= 8 IFail=1 DXMaxC= 3.37D-01 DCOld= 1.00D+10 DXMaxT= 2.31D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08839126 RMS(Int)=  0.00195935
 Iteration  2 RMS(Cart)=  0.00512064 RMS(Int)=  0.00142887
 Iteration  3 RMS(Cart)=  0.00000085 RMS(Int)=  0.00142887
 ITry= 9 IFail=0 DXMaxC= 3.24D-01 DCOld= 1.00D+10 DXMaxT= 2.31D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39518   0.00059   0.00002   0.00000   0.00000  -6.39518
    Y1       -5.00423  -0.00075   0.00000   0.00000   0.00000  -5.00423
    Z1        5.81251   0.00018   0.00000   0.00000   0.00000   5.81251
    X8       -3.86641   0.00107   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95291   0.00033   0.00000   0.00000   0.00000   7.95291
    Z8        5.10348  -0.00022   0.00000   0.00000   0.00000   5.10348
   X15        9.87680  -0.00064  -0.00002   0.00000   0.00000   9.87680
   Y15        0.52823  -0.00003  -0.00001   0.00000   0.00000   0.52823
   Z15        4.60240  -0.00063   0.00000   0.00000   0.00000   4.60240
    R1        2.94121   0.00041  -0.00024   0.00197   0.00057   2.94178
    R2        2.06947   0.00000   0.00093  -0.00049  -0.00006   2.06941
    R3        2.07212  -0.00004  -0.00112   0.00066  -0.00101   2.07111
    R4        2.07332   0.00007   0.00020  -0.00001   0.00100   2.07432
    R5        2.83853  -0.00002  -0.00085   0.00125   0.00031   2.83885
    R6        2.07000   0.00007  -0.00031   0.00047  -0.00017   2.06983
    R7        2.07526  -0.00020   0.00042  -0.00113   0.00023   2.07548
    R8        2.61459  -0.00103  -0.00135  -0.00174  -0.00225   2.61234
    R9        2.64911   0.00094  -0.00031   0.00201   0.00033   2.64944
   R10        2.66087   0.00046   0.00016   0.00206   0.00109   2.66197
   R11        2.03139  -0.00005   0.00102  -0.00139   0.00083   2.03222
   R12        2.57829   0.00014   0.00073  -0.00039   0.00147   2.57975
   R13        1.91787  -0.00023  -0.00092   0.00009  -0.00086   1.91701
   R14        2.55037  -0.00127   0.00363  -0.00343   0.00341   2.55378
   R15        2.03364   0.00008   0.00012  -0.00014   0.00014   2.03378
   R16        3.61824   0.00349  -0.00683   0.01935  -0.00250   3.61573
   R17        2.93836   0.00022  -0.00051   0.00132  -0.00015   2.93821
   R18        2.07173   0.00008  -0.00013   0.00035  -0.00026   2.07146
   R19        2.06975  -0.00006   0.00088  -0.00072   0.00058   2.07032
   R20        2.07317  -0.00007  -0.00003  -0.00037   0.00025   2.07341
   R21        2.83855   0.00065  -0.00011   0.00293   0.00064   2.83919
   R22        2.07102   0.00012   0.00020   0.00045   0.00031   2.07132
   R23        2.07433  -0.00014  -0.00016  -0.00063  -0.00027   2.07406
   R24        2.61191  -0.00048  -0.00122   0.00007  -0.00165   2.61026
   R25        2.65057   0.00026  -0.00119   0.00015  -0.00098   2.64959
   R26        2.65142   0.00202  -0.00257   0.00772  -0.00100   2.65042
   R27        2.03829  -0.00044   0.00092  -0.00221   0.00053   2.03882
   R28        2.58581   0.00091   0.00178   0.00072   0.00226   2.58807
   R29        1.91787  -0.00009  -0.00081   0.00040  -0.00071   1.91715
   R30        2.54412  -0.00169  -0.00131  -0.00284  -0.00178   2.54234
   R31        2.03478   0.00015  -0.00013   0.00041  -0.00003   2.03476
   R32        3.64376   0.00029  -0.04456   0.00858  -0.04292   3.60085
   R33        2.91204   0.00036  -0.00100   0.00171  -0.00083   2.91120
   R34        2.07305   0.00003  -0.00038   0.00032  -0.00001   2.07304
   R35        2.07290   0.00004  -0.00060   0.00042   0.00049   2.07339
   R36        2.06819  -0.00007   0.00072  -0.00063  -0.00061   2.06758
   R37        2.84745   0.00035   0.00008   0.00160   0.00159   2.84904
   R38        2.07867  -0.00010   0.00056  -0.00059   0.00045   2.07912
   R39        2.07898  -0.00012   0.00061  -0.00069   0.00049   2.07947
   R40        2.62742  -0.00099   0.00036  -0.00195   0.00180   2.62922
   R41        2.65084   0.00135  -0.00042   0.00385  -0.00006   2.65078
   R42        2.66305  -0.00053  -0.00270  -0.00042  -0.00126   2.66179
   R43        2.03540   0.00010   0.00074  -0.00006   0.00073   2.03613
   R44        2.57181   0.00063   0.00069   0.00042   0.00001   2.57182
   R45        1.91948  -0.00032  -0.00057  -0.00038  -0.00063   1.91885
   R46        2.54985   0.00036   0.00315   0.00037   0.00315   2.55300
   R47        2.03781   0.00002   0.00004   0.00002   0.00005   2.03787
   R48        3.53434   0.00696   0.00885   0.03132   0.01643   3.55077
   R49        1.84872  -0.00072  -0.00252  -0.00010  -0.00252   1.84620
   R50        1.85316  -0.00459   0.01861  -0.01104   0.01644   1.86960
   R51        3.87404  -0.00867   0.01427  -0.05474   0.00338   3.87742
    A1        1.91395   0.00032   0.00028   0.00218   0.00107   1.91502
    A2        1.93901  -0.00022  -0.00131  -0.00112  -0.00161   1.93740
    A3        1.95361  -0.00004  -0.00031   0.00005  -0.00084   1.95277
    A4        1.88558  -0.00002  -0.00001   0.00011   0.00065   1.88623
    A5        1.87791  -0.00011   0.00068  -0.00094   0.00062   1.87854
    A6        1.89150   0.00007   0.00075  -0.00029   0.00021   1.89172
    A7        1.94877  -0.00067  -0.00369   0.00046  -0.00152   1.94725
    A8        1.90360   0.00009  -0.00141  -0.00135  -0.00272   1.90087
    A9        1.92585   0.00021   0.00204   0.00075   0.00191   1.92776
   A10        1.89474   0.00005  -0.00050  -0.00169  -0.00138   1.89336
   A11        1.92978   0.00044   0.00319   0.00249   0.00310   1.93288
   A12        1.85843  -0.00009   0.00048  -0.00083   0.00055   1.85898
   A13        2.28964  -0.00163  -0.00437  -0.00621  -0.00663   2.28300
   A14        2.15829   0.00168   0.00113   0.00809   0.00430   2.16260
   A15        1.82866  -0.00008   0.00218  -0.00209   0.00110   1.82976
   A16        1.91232  -0.00062   0.00179  -0.00159   0.00288   1.91520
   A17        2.22809   0.00019   0.00011  -0.00011  -0.00065   2.22744
   A18        2.14115   0.00044  -0.00229   0.00287  -0.00242   2.13873
   A19        1.91236   0.00039  -0.00334   0.00449  -0.00236   1.91000
   A20        2.18421  -0.00005   0.00161  -0.00084   0.00139   2.18560
   A21        2.18651  -0.00033   0.00168  -0.00327   0.00094   2.18745
   A22        1.90787  -0.00101   0.00348  -0.00521   0.00274   1.91062
   A23        2.17309   0.00032  -0.00136   0.00128  -0.00127   2.17181
   A24        2.20210   0.00068  -0.00216   0.00379  -0.00154   2.20056
   A25        1.86210   0.00133  -0.00388   0.00480  -0.00412   1.85798
   A26        2.11040  -0.00223  -0.00373  -0.01228  -0.01011   2.10029
   A27        2.23809   0.00042  -0.01098  -0.00275  -0.01206   2.22603
   A28        1.93709   0.00001  -0.00156   0.00080  -0.00131   1.93578
   A29        1.91406   0.00022   0.00009   0.00161   0.00047   1.91453
   A30        1.95400  -0.00022   0.00025  -0.00198  -0.00036   1.95364
   A31        1.88640  -0.00007   0.00022  -0.00016   0.00045   1.88685
   A32        1.89218   0.00001   0.00087  -0.00102   0.00059   1.89277
   A33        1.87793   0.00005   0.00020   0.00078   0.00024   1.87816
   A34        1.95619   0.00023  -0.00185   0.00316  -0.00089   1.95531
   A35        1.89476  -0.00016  -0.00230   0.00014  -0.00266   1.89210
   A36        1.93170  -0.00004   0.00251  -0.00213   0.00221   1.93391
   A37        1.88670  -0.00005  -0.00240   0.00154  -0.00220   1.88451
   A38        1.93330   0.00002   0.00415  -0.00134   0.00378   1.93707
   A39        1.85750  -0.00002  -0.00027  -0.00149  -0.00052   1.85698
   A40        2.26566  -0.00091  -0.00844  -0.00072  -0.00924   2.25642
   A41        2.18613   0.00131   0.00686   0.00355   0.00842   2.19456
   A42        1.82580  -0.00039   0.00121  -0.00238   0.00055   1.82635
   A43        1.91622  -0.00023   0.00010   0.00031   0.00058   1.91680
   A44        2.20642   0.00053  -0.00210   0.00240  -0.00190   2.20452
   A45        2.15585  -0.00025   0.00055   0.00015   0.00006   2.15591
   A46        1.91140   0.00066  -0.00190   0.00456  -0.00102   1.91039
   A47        2.18370  -0.00007   0.00170  -0.00059   0.00159   2.18530
   A48        2.18808  -0.00059   0.00022  -0.00400  -0.00058   2.18749
   A49        1.90466  -0.00050   0.00040  -0.00183  -0.00005   1.90461
   A50        2.17555   0.00023   0.00014   0.00091   0.00035   2.17590
   A51        2.20296   0.00026  -0.00053   0.00094  -0.00029   2.20266
   A52        1.86591   0.00048   0.00044   0.00040   0.00024   1.86615
   A53        2.02113  -0.00364  -0.03219  -0.00883  -0.03535   1.98578
   A54        2.36348   0.00302   0.02224   0.00503   0.02188   2.38536
   A55        1.94954  -0.00015   0.00022  -0.00117  -0.00010   1.94944
   A56        1.95100  -0.00025   0.00086  -0.00234  -0.00010   1.95090
   A57        1.91280   0.00022  -0.00038   0.00206   0.00076   1.91356
   A58        1.89734   0.00009  -0.00106  -0.00009  -0.00196   1.89539
   A59        1.87478   0.00005   0.00004   0.00108   0.00086   1.87564
   A60        1.87535   0.00007   0.00029   0.00066   0.00059   1.87593
   A61        1.99284   0.00008   0.00129   0.00206   0.00485   1.99770
   A62        1.90978  -0.00023   0.00047  -0.00319  -0.00085   1.90893
   A63        1.90646  -0.00004   0.00091  -0.00073  -0.00054   1.90592
   A64        1.89910   0.00010  -0.00096   0.00023  -0.00177   1.89733
   A65        1.89559   0.00010  -0.00184   0.00225  -0.00221   1.89337
   A66        1.85505   0.00000   0.00004  -0.00078   0.00021   1.85526
   A67        2.33065  -0.00091   0.00449  -0.00367   0.00673   2.33738
   A68        2.12261   0.00078  -0.00488   0.00309  -0.00699   2.11562
   A69        1.82986   0.00014   0.00037   0.00068   0.00026   1.83012
   A70        1.90136   0.00002   0.00308  -0.00328   0.00197   1.90333
   A71        2.25051  -0.00041   0.00082  -0.00245   0.00052   2.25103
   A72        2.13083   0.00040  -0.00387   0.00635  -0.00238   2.12845
   A73        1.91734  -0.00019  -0.00277   0.00188  -0.00194   1.91541
   A74        2.18329   0.00008  -0.00085  -0.00024  -0.00112   2.18216
   A75        2.18253   0.00011   0.00363  -0.00160   0.00308   2.18560
   A76        1.90339  -0.00081   0.00337  -0.00558   0.00300   1.90639
   A77        2.17094   0.00040  -0.00025   0.00203  -0.00022   2.17072
   A78        2.20884   0.00041  -0.00310   0.00360  -0.00276   2.20607
   A79        1.87281   0.00084  -0.00405   0.00634  -0.00330   1.86951
   A80        2.32923  -0.00203   0.05025  -0.01564   0.05085   2.38008
   A81        2.08114   0.00120  -0.04589   0.00932  -0.04765   2.03348
   A82        1.93651   0.00158   0.01202   0.00817   0.01177   1.94828
   A83        2.05317   0.00004  -0.04121   0.00626  -0.04182   2.01135
   A84        2.29219  -0.00152   0.03541  -0.01153   0.03122   2.32341
   A85        2.41264   0.00502   0.11559   0.04965   0.12218   2.53482
   A86        1.66810  -0.00018  -0.01862  -0.00097  -0.01727   1.65083
   A87        1.64769  -0.00089  -0.03643  -0.00617  -0.02774   1.61995
   A88        1.68918  -0.00081  -0.01232  -0.00498  -0.01262   1.67656
   A89        1.59634  -0.00010  -0.04396   0.00675  -0.03049   1.56585
   A90        2.69053  -0.00019   0.07035  -0.02202   0.06108   2.75161
    D1        3.11401  -0.00017  -0.00209  -0.00115  -0.00217   3.11183
    D2        1.02005   0.00013   0.00182   0.00156   0.00227   1.02233
    D3       -1.01558   0.00007   0.00089   0.00292   0.00211  -1.01346
    D4        1.03084  -0.00022  -0.00143  -0.00198  -0.00266   1.02818
    D5       -1.06311   0.00009   0.00248   0.00072   0.00179  -1.06132
    D6       -3.09874   0.00003   0.00155   0.00209   0.00163  -3.09712
    D7       -1.08634  -0.00013  -0.00124  -0.00086  -0.00122  -1.08756
    D8        3.10289   0.00018   0.00267   0.00185   0.00323   3.10612
    D9        1.06726   0.00011   0.00173   0.00322   0.00307   1.07033
   D10       -1.70657   0.00110   0.03190   0.06983   0.04632  -1.66025
   D11        1.29228   0.00082   0.01951   0.06748   0.03378   1.32607
   D12        0.39258   0.00082   0.02749   0.06733   0.04110   0.43368
   D13       -2.89175   0.00054   0.01511   0.06498   0.02857  -2.86319
   D14        2.42524   0.00099   0.02957   0.06673   0.04270   2.46794
   D15       -0.85909   0.00070   0.01719   0.06439   0.03016  -0.82892
   D16        2.97084   0.00000  -0.01082   0.01183  -0.00769   2.96315
   D17       -0.11032  -0.00018  -0.00231  -0.01004  -0.00398  -0.11429
   D18       -0.04799   0.00010  -0.00021   0.01311   0.00272  -0.04527
   D19       -3.12915  -0.00008   0.00830  -0.00876   0.00644  -3.12272
   D20       -3.00320   0.00029   0.01481  -0.01600   0.01121  -2.99199
   D21        0.12292   0.00042   0.00754   0.00969   0.00939   0.13231
   D22        0.02745  -0.00009   0.00480  -0.01837   0.00076   0.02821
   D23       -3.12962   0.00005  -0.00246   0.00732  -0.00106  -3.13068
   D24        0.05163   0.00000  -0.00469  -0.00296  -0.00543   0.04620
   D25       -2.72086   0.00097   0.05138   0.02184   0.05534  -2.66552
   D26        3.13638   0.00016  -0.01263   0.01750  -0.00886   3.12752
   D27        0.36389   0.00113   0.04344   0.04230   0.05191   0.41580
   D28        0.00402   0.00009  -0.00790   0.01726  -0.00421  -0.00019
   D29        3.12959  -0.00022  -0.01035   0.00873  -0.00838   3.12121
   D30       -3.12207  -0.00005  -0.00062  -0.00850  -0.00239  -3.12446
   D31        0.00350  -0.00036  -0.00307  -0.01703  -0.00657  -0.00306
   D32       -0.03349  -0.00005   0.00764  -0.00870   0.00588  -0.02761
   D33        2.70308  -0.00183  -0.05234  -0.03841  -0.05993   2.64315
   D34        3.12445   0.00028   0.01013   0.00004   0.01014   3.13459
   D35       -0.42216  -0.00151  -0.04985  -0.02967  -0.05568  -0.47784
   D36        1.18666  -0.00163  -0.10839  -0.04633  -0.11898   1.06768
   D37        3.04902  -0.00091  -0.09946  -0.03354  -0.10451   2.94451
   D38       -0.50919  -0.00156  -0.04741  -0.06040  -0.05615  -0.56534
   D39       -1.49939  -0.00044  -0.04068  -0.01670  -0.04621  -1.54560
   D40        0.36298   0.00028  -0.03175  -0.00390  -0.03174   0.33124
   D41        3.08795  -0.00037   0.02030  -0.03077   0.01662   3.10457
   D42       -1.02560   0.00012   0.00337  -0.00280   0.00312  -1.02248
   D43        1.05717   0.00009  -0.00229   0.00114  -0.00187   1.05530
   D44        3.08980  -0.00005  -0.00255  -0.00178  -0.00282   3.08699
   D45       -3.10866   0.00005   0.00402  -0.00413   0.00309  -3.10557
   D46       -1.02589   0.00003  -0.00164  -0.00019  -0.00190  -1.02779
   D47        1.00675  -0.00011  -0.00190  -0.00311  -0.00285   1.00390
   D48        1.09136  -0.00002   0.00356  -0.00492   0.00271   1.09408
   D49       -3.10905  -0.00004  -0.00210  -0.00098  -0.00228  -3.11133
   D50       -1.07642  -0.00018  -0.00236  -0.00390  -0.00323  -1.07965
   D51        1.59099  -0.00123  -0.04576  -0.08451  -0.06288   1.52811
   D52       -1.41926  -0.00131  -0.04139  -0.08961  -0.05990  -1.47916
   D53       -0.49650  -0.00114  -0.04018  -0.08761  -0.05763  -0.55414
   D54        2.77643  -0.00122  -0.03582  -0.09270  -0.05466   2.72178
   D55       -2.52530  -0.00110  -0.04075  -0.08598  -0.05780  -2.58311
   D56        0.74764  -0.00118  -0.03639  -0.09107  -0.05483   0.69281
   D57       -2.99614  -0.00065   0.00333  -0.03780  -0.00431  -3.00045
   D58        0.04376  -0.00018  -0.01624  -0.00687  -0.01705   0.02671
   D59        0.03471  -0.00046   0.00012  -0.03316  -0.00615   0.02856
   D60        3.07461   0.00001  -0.01945  -0.00223  -0.01889   3.05572
   D61        3.01803   0.00041  -0.01001   0.03797  -0.00240   3.01563
   D62       -0.12457  -0.00010  -0.00560   0.00091  -0.00520  -0.12978
   D63       -0.01941   0.00041  -0.00583   0.03394   0.00079  -0.01862
   D64        3.12117  -0.00010  -0.00142  -0.00313  -0.00202   3.11916
   D65       -0.03783   0.00030   0.00566   0.02058   0.00937  -0.02846
   D66        2.87448   0.00036  -0.03209   0.00989  -0.02703   2.84745
   D67       -3.08128  -0.00021   0.02466  -0.00943   0.02182  -3.05945
   D68       -0.16897  -0.00015  -0.01309  -0.02012  -0.01457  -0.18354
   D69       -0.00351  -0.00024   0.00967  -0.02253   0.00507   0.00157
   D70       -3.13982  -0.00019   0.00816  -0.02587   0.00369  -3.13614
   D71        3.13910   0.00027   0.00523   0.01464   0.00788  -3.13621
   D72        0.00278   0.00032   0.00372   0.01131   0.00649   0.00928
   D73        0.02482  -0.00005  -0.00927   0.00134  -0.00872   0.01610
   D74       -2.82096   0.00135   0.04705   0.01817   0.05322  -2.76774
   D75       -3.12215  -0.00010  -0.00772   0.00474  -0.00731  -3.12946
   D76        0.31525   0.00129   0.04859   0.02156   0.05464   0.36989
   D77       -0.82447   0.00146   0.08194   0.05317   0.09578  -0.72869
   D78       -2.67912   0.00044   0.07476   0.03830   0.08129  -2.59784
   D79        0.89080   0.00094   0.02155   0.06088   0.03043   0.92123
   D80        2.00214   0.00058   0.02522   0.03662   0.03597   2.03811
   D81        0.14749  -0.00043   0.01804   0.02175   0.02148   0.16897
   D82       -2.56578   0.00007  -0.03517   0.04432  -0.02938  -2.59516
   D83       -1.06220   0.00004  -0.00034   0.00020   0.00076  -1.06143
   D84        3.08793   0.00003  -0.00035   0.00085   0.00031   3.08824
   D85        1.06382   0.00019  -0.00116   0.00399   0.00084   1.06466
   D86        1.06819  -0.00013  -0.00093  -0.00245  -0.00192   1.06627
   D87       -1.06487  -0.00014  -0.00094  -0.00180  -0.00237  -1.06724
   D88       -3.08898   0.00001  -0.00175   0.00133  -0.00184  -3.09082
   D89       -3.13778  -0.00007  -0.00028  -0.00176  -0.00075  -3.13853
   D90        1.01234  -0.00007  -0.00028  -0.00110  -0.00120   1.01114
   D91       -1.01177   0.00008  -0.00110   0.00203  -0.00067  -1.01244
   D92        0.02034   0.00001  -0.00368  -0.00068  -0.00416   0.01618
   D93       -3.13630   0.00017  -0.00545   0.01031  -0.00406  -3.14036
   D94        2.15924  -0.00017  -0.00290  -0.00321  -0.00324   2.15600
   D95       -0.99740  -0.00001  -0.00468   0.00778  -0.00314  -1.00054
   D96       -2.11164  -0.00007  -0.00436  -0.00281  -0.00512  -2.11676
   D97        1.01490   0.00009  -0.00614   0.00818  -0.00502   1.00988
   D98        3.12393   0.00031  -0.00028   0.01508   0.00213   3.12607
   D99        0.01569  -0.00017  -0.00101  -0.00642  -0.00203   0.01366
   D100      -0.00440   0.00016   0.00132   0.00537   0.00210  -0.00230
   D101      -3.11265  -0.00032   0.00059  -0.01612  -0.00206  -3.11471
   D102      -3.12912  -0.00020   0.00006  -0.01006  -0.00162  -3.13074
   D103       0.00528  -0.00003   0.00172  -0.00417   0.00122   0.00650
   D104       0.00119  -0.00009  -0.00123  -0.00186  -0.00148  -0.00029
   D105       3.13559   0.00008   0.00043   0.00403   0.00137   3.13696
   D106       0.00610  -0.00018  -0.00099  -0.00701  -0.00202   0.00408
   D107      -3.13838   0.00004   0.01586  -0.00087   0.01787  -3.12051
   D108       3.11708   0.00025  -0.00022   0.01254   0.00185   3.11893
   D109      -0.02740   0.00047   0.01663   0.01868   0.02174  -0.00566
   D110       0.00262  -0.00002   0.00066  -0.00251   0.00027   0.00289
   D111       3.13749   0.00022   0.00305   0.00605   0.00466  -3.14104
   D112      -3.13178  -0.00019  -0.00097  -0.00840  -0.00256  -3.13435
   D113       0.00308   0.00004   0.00142   0.00015   0.00183   0.00491
   D114      -0.00529   0.00012   0.00020   0.00577   0.00106  -0.00424
   D115       3.13870  -0.00006  -0.01622   0.00072  -0.01445   3.12425
   D116      -3.13998  -0.00012  -0.00228  -0.00300  -0.00346   3.13975
   D117       0.00401  -0.00030  -0.01870  -0.00806  -0.01897  -0.01495
   D118      -1.39499  -0.00295  -0.08789  -0.04196  -0.09541  -1.49041
   D119       1.04888   0.00202   0.02433   0.00837   0.02379   1.07268
   D120       2.92915  -0.00015  -0.03694  -0.00353  -0.03796   2.89119
   D121       1.74344  -0.00272  -0.06830  -0.03526  -0.07410   1.66934
   D122      -2.09587   0.00226   0.04392   0.01507   0.04510  -2.05076
   D123      -0.21560   0.00008  -0.01735   0.00317  -0.01664  -0.23225
   D124      -1.37011   0.00227   0.04287   0.02181   0.04950  -1.32060
   D125       2.49377  -0.00267  -0.05903  -0.02859  -0.06734   2.42643
   D126       0.59327  -0.00037  -0.00385  -0.01523  -0.00652   0.58675
   D127       1.71086   0.00470   0.11014   0.08920   0.13024   1.84110
   D128      -0.70845  -0.00025   0.00824   0.03880   0.01339  -0.69506
   D129      -2.60895   0.00205   0.06342   0.05216   0.07421  -2.53474
         Item               Value     Threshold  Converged?
 Maximum Force            0.008665     0.000450     NO 
 RMS     Force            0.001154     0.000300     NO 
 Maximum Displacement     0.324190     0.001800     NO 
 RMS     Displacement     0.088230     0.001200     NO 
 Predicted change in Energy=-2.616542D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384183   -2.648124    3.075848
      2          6           0       -3.140339   -3.424340    1.748663
      3          6           0       -1.932634   -2.907041    1.020231
      4          6           0       -1.820270   -1.975833    0.004735
      5          7           0       -0.611872   -3.187988    1.397491
      6          6           0        0.244104   -2.423756    0.657976
      7          7           0       -0.464360   -1.649348   -0.193290
      8          6           0       -2.046018    4.208499    2.700645
      9          6           0       -2.108209    4.501387    1.174912
     10          6           0       -1.121936    3.673013    0.401371
     11          6           0       -1.268934    2.405351   -0.127200
     12          7           0        0.227845    3.989786    0.192486
     13          6           0        0.855294    2.934844   -0.415020
     14          7           0       -0.035248    1.945596   -0.610690
     15          6           0        5.226578    0.279527    2.435486
     16          6           0        5.320961   -0.198617    0.974068
     17          6           0        4.002530   -0.238383    0.243890
     18          6           0        2.694731    0.081109    0.595125
     19          7           0        3.924522   -0.653610   -1.093704
     20          6           0        2.634313   -0.586333   -1.521506
     21          7           0        1.854369   -0.137050   -0.514035
     22          1           0       -4.286658   -3.028381    3.565904
     23          1           0       -3.526098   -1.578280    2.884860
     24          1           0       -2.549237   -2.766643    3.778502
     25          1           0       -4.015022   -3.303102    1.100644
     26          1           0       -3.044507   -4.500586    1.945567
     27          1           0       -2.615744   -1.497165   -0.538026
     28          1           0       -0.336808   -3.845370    2.119488
     29          1           0        1.315083   -2.433903    0.763674
     30          1           0       -2.245205    3.149988    2.904290
     31          1           0       -2.803484    4.803991    3.222088
     32          1           0       -1.068932    4.466401    3.128015
     33          1           0       -3.113591    4.253432    0.815534
     34          1           0       -1.963570    5.571227    0.977116
     35          1           0       -2.157510    1.794853   -0.085453
     36          1           0        0.669363    4.866474    0.448846
     37          1           0        1.897821    2.914366   -0.683535
     38          1           0        4.832873    1.301203    2.503262
     39          1           0        4.591968   -0.380819    3.039668
     40          1           0        6.223182    0.281015    2.886998
     41          1           0        5.769877   -1.202720    0.946847
     42          1           0        6.006288    0.461154    0.420962
     43          1           0        2.318060    0.463373    1.529441
     44          1           0        4.713548   -0.954746   -1.657453
     45          1           0        2.307336   -0.852431   -2.514083
     46          8           0       -1.671935    0.190851   -2.040514
     47          1           0       -1.672798   -0.360623   -2.846949
     48          1           0       -2.506203    0.716056   -1.957011
     49         28           0        0.025119    0.062317   -0.894411
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.556725   0.000000
     3  C    2.529742   1.502252   0.000000
     4  C    3.511344   2.623364   1.382392   0.000000
     5  N    3.285430   2.563655   1.402023   2.206653   0.000000
     6  C    4.365880   3.693943   2.258977   2.211108   1.365147
     7  N    4.495574   3.752684   2.282598   1.408651   2.218053
     8  C    6.996051   7.769430   7.312151   6.750174   7.646110
     9  C    7.507142   8.013216   7.412123   6.588368   7.836776
    10  C    7.226850   7.500771   6.658629   5.705651   6.951673
    11  C    6.345976   6.403618   5.475272   4.417709   5.834540
    12  N    8.088410   8.290695   7.274549   6.310201   7.326501
    13  C    7.831274   7.815742   6.630241   5.607992   6.551858
    14  N    6.775559   6.636592   5.459676   4.352316   5.542470
    15  C    9.117369   9.175819   7.963132   7.788021   6.869395
    16  C    9.284239   9.088392   7.742888   7.422619   6.656885
    17  C    8.269847   7.964624   6.553671   6.081195   5.596755
    18  C    7.110267   6.904119   5.524696   4.996480   4.718518
    19  N    8.647568   8.103595   6.622156   5.996456   5.762638
    20  C    7.849136   7.217679   5.718664   4.909524   5.082014
    21  N    6.828996   6.393214   4.936417   4.141644   4.364000
    22  H    1.095085   2.184766   3.469381   4.457898   4.269842
    23  H    1.095985   2.201748   2.789548   3.370908   3.646388
    24  H    1.097681   2.214095   2.829836   3.924041   3.098408
    25  H    2.174485   1.095307   2.121243   2.789193   3.418011
    26  H    2.196481   1.098298   2.152183   3.411739   2.817980
    27  H    3.869792   3.036141   2.209651   1.075403   3.258929
    28  H    3.410941   2.859119   2.153017   3.188732   1.014440
    29  H    5.241674   4.669256   3.292012   3.258260   2.164145
    30  H    5.911413   6.734875   6.350983   5.904408   6.716262
    31  H    7.476137   8.365996   8.066385   7.568625   8.485520
    32  H    7.481950   8.273883   7.717278   7.198734   7.860871
    33  H    7.267304   7.734315   7.260092   6.413565   7.872230
    34  H    8.601194   9.104960   8.478434   7.610793   8.872860
    35  H    5.589149   5.618710   4.835381   3.786810   5.423728
    36  H    8.933172   9.216341   8.217323   7.294701   8.210716
    37  H    8.542472   8.454457   7.173840   6.181583   6.918667
    38  H    9.134826   9.299048   8.104368   7.825977   7.142885
    39  H    8.292224   8.409417   7.282194   7.271292   6.136521
    40  H   10.045744  10.134149   8.953538   8.837303   7.808365
    41  H    9.508872   9.217941   7.889155   7.687367   6.698588
    42  H   10.241923  10.025998   8.644671   8.207750   7.620360
    43  H    6.677452   6.704960   5.448613   5.039865   4.683412
    44  H    9.531260   8.909773   7.426519   6.818817   6.533005
    45  H    8.177117   7.379897   5.889834   4.964233   5.410824
    46  O    6.096617   5.439088   4.362690   2.983214   4.935602
    47  H    6.575791   5.714865   4.637547   3.280663   5.209111
    48  H    6.117044   5.592587   4.724382   3.400766   5.484773
    49  Ni   5.893452   5.400253   4.039274   2.892745   4.027785
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.351400   0.000000
     8  C    7.307801   6.722415   0.000000
     9  C    7.331999   6.511970   1.554835   0.000000
    10  C    6.253200   5.395698   2.535218   1.502432   0.000000
    11  C    5.121138   4.134282   3.442660   2.606386   1.381291
    12  N    6.430433   5.694542   3.392514   2.585352   1.402101
    13  C    5.499042   4.775507   4.443780   3.710026   2.262924
    14  N    4.558376   3.644446   4.486520   3.744010   2.277966
    15  C    5.940735   6.558796   8.270295   8.556416   7.480441
    16  C    5.552084   6.077605   8.756490   8.793346   7.538463
    17  C    4.367275   4.704791   7.899072   7.789310   6.448564
    18  C    3.504836   3.687267   6.628971   6.553109   5.244641
    19  N    4.443791   4.589611   8.583970   8.253149   6.813344
    20  C    3.720130   3.534959   7.919752   7.459697   5.995740
    21  N    3.032423   2.786831   6.665657   6.330061   4.920665
    22  H    5.417510   5.535633   7.625062   8.195114   8.058438
    23  H    4.459626   4.342153   5.975900   6.472765   6.286795
    24  H    4.202143   4.622790   7.075847   7.732881   7.410221
    25  H    4.371425   4.125090   7.928500   8.034395   7.584531
    26  H    4.097080   4.400161   8.798595   9.083285   8.537478
    27  H    3.235386   2.184137   6.585451   6.258943   5.463027
    28  H    2.120014   3.191821   8.253723   8.584779   7.752060
    29  H    1.076231   2.167423   7.692227   7.745082   6.585192
    30  H    6.504553   5.983314   1.096171   2.199045   2.792829
    31  H    8.252441   7.666935   1.095568   2.183096   3.473206
    32  H    7.436358   6.985625   1.097203   2.212675   2.840222
    33  H    7.475545   6.548203   2.166881   1.096096   2.115445
    34  H    8.300326   7.466872   2.198722   1.097543   2.154772
    35  H    4.910916   3.839389   3.687880   2.986014   2.199295
    36  H    7.305616   6.644818   3.588429   2.894023   2.152987
    37  H    5.747172   5.162144   5.355494   4.692625   3.297195
    38  H    6.191704   6.636100   7.470641   7.757855   6.745605
    39  H    5.361900   6.134137   8.077106   8.497389   7.486178
    40  H    6.930635   7.611681   9.156393   9.494991   8.463731
    41  H    5.666440   6.353353   9.666711   9.728982   8.459752
    42  H    6.448384   6.833799   9.169470   9.095987   7.818440
    43  H    3.660090   3.895286   5.868805   6.001926   4.838172
    44  H    5.243581   5.425586   9.557398   9.183031   7.727082
    45  H    4.097310   3.701818   8.471015   7.859331   6.382744
    46  O    4.217727   2.873466   6.225754   5.395370   4.288445
    47  H    4.496169   3.187953   7.196664   6.324879   5.208192
    48  H    4.925521   3.588171   5.839750   4.929104   4.027624
    49  Ni   2.939119   1.913363   5.865565   5.342146   4.003987
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.202948   0.000000
    13  C    2.208064   1.369547   0.000000
    14  N    1.402540   2.212018   1.345348   0.000000
    15  C    7.299189   6.616978   5.855273   6.304109   0.000000
    16  C    7.170784   6.640288   5.629416   5.983149   1.540543
    17  C    5.908923   5.668184   4.517591   4.669446   2.563126
    18  C    4.651290   4.639548   3.542277   3.518961   3.136327
    19  N    6.104372   6.072960   4.770511   4.761193   3.875729
    20  C    5.111712   5.446993   4.097305   3.790357   4.809089
    21  N    4.045796   4.491718   3.231793   2.813789   4.499445
    22  H    7.229877   9.000853   8.823122   7.762659  10.135175
    23  H    5.480567   7.234938   7.103104   6.068163   8.958947
    24  H    6.606301   8.137631   7.853879   6.913056   8.458496
    25  H    6.452522   8.486041   8.057864   6.805593  10.001210
    26  H    7.425697   9.266498   8.721607   7.559322   9.565581
    27  H    4.148771   6.223044   5.630802   4.303120   8.573239
    28  H    6.707308   8.088377   7.335948   6.409376   6.932957
    29  H    5.557803   6.540040   5.515810   4.784588   5.045538
    30  H    3.270707   3.764986   4.547219   4.323143   8.017909
    31  H    4.396140   4.362381   5.487160   5.524830   9.250482
    32  H    3.858025   3.244398   4.312935   4.626108   7.592296
    33  H    2.776133   3.409237   4.359471   4.103221   9.379477
    34  H    3.424150   2.814053   4.102993   4.402812   9.045836
    35  H    1.078897   3.253445   3.238083   2.191483   7.948339
    36  H    3.185271   1.014514   2.124154   3.186004   6.764246
    37  H    3.255294   2.170889   1.076746   2.163464   5.267950
    38  H    6.735765   5.811579   5.196758   5.814683   1.097004
    39  H    7.220940   6.801044   6.073815   6.336280   1.097188
    40  H    8.350449   7.547148   6.838155   7.360204   1.094114
    41  H    7.982268   7.631861   6.567134   6.785079   2.169856
    42  H    7.550446   6.774500   5.775011   6.306190   2.167773
    43  H    4.402530   4.311849   3.468254   3.509303   3.051916
    44  H    7.030080   6.927641   5.617711   5.662046   4.305668
    45  H    5.394447   5.924261   4.567050   4.115770   5.856752
    46  O    2.954182   4.798684   4.069227   2.793255   8.223863
    47  H    3.900097   5.637081   4.813069   3.605700   8.712939
    48  H    2.780784   4.776260   4.312819   3.070825   8.903959
    49  Ni   2.784419   4.080130   3.028269   1.905487   6.179852
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.507647   0.000000
    18  C    2.668131   1.391323   0.000000
    19  N    2.536284   1.402732   2.214575   0.000000
    20  C    3.687315   2.260467   2.220194   1.360949   0.000000
    21  N    3.772996   2.280201   1.408559   2.210969   1.350987
    22  H   10.345604   9.355774   8.199650   9.735244   8.930016
    23  H    9.155602   8.090135   6.833387   8.496807   7.638762
    24  H    8.740688   7.862012   6.763341   8.373342   7.727421
    25  H    9.839432   8.625988   7.531880   8.652822   7.646578
    26  H    9.456838   8.409685   7.466892   8.520784   7.719518
    27  H    8.183149   6.782144   5.654744   6.617813   5.418481
    28  H    6.827967   5.946266   5.189523   6.218591   5.718891
    29  H    4.592148   3.508968   2.873521   3.664487   3.221169
    30  H    8.496222   7.589004   6.257255   8.277491   7.573472
    31  H    9.802361   8.978699   7.709534   9.678716   9.007048
    32  H    8.199550   7.494858   6.309634   8.304939   7.801423
    33  H    9.538739   8.434593   7.154961   8.789727   7.869148
    34  H    9.292765   8.359637   7.210206   8.815130   8.080791
    35  H    7.811788   6.495276   5.190795   6.633450   5.540204
    36  H    6.896982   6.100129   5.198387   6.591422   6.121799
    37  H    4.914896   3.902531   3.208954   4.123859   3.674169
    38  H    2.196844   2.857368   3.114685   4.193394   4.959357
    39  H    2.198029   2.860786   3.128685   4.195791   4.967792
    40  H    2.168722   3.491001   4.212197   4.690773   5.750407
    41  H    1.100222   2.132512   3.350887   2.805478   4.037879
    42  H    1.100408   2.129731   3.337840   2.805470   4.029967
    43  H    3.124753   2.232161   1.077475   3.272501   3.241941
    44  H    2.804564   2.152633   3.197300   1.015410   2.115994
    45  H    4.655814   3.295020   3.269366   2.161550   1.078393
    46  O    7.624958   6.132071   5.101609   5.738458   4.406490
    47  H    7.971140   6.463558   5.578380   5.872794   4.512089
    48  H    8.407873   6.936751   5.828059   6.631403   5.320787
    49  Ni   5.621854   4.148006   3.057107   3.969587   2.760777
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.919464   0.000000
    23  H    6.525263   1.773434   0.000000
    24  H    6.688227   1.769841   1.779062   0.000000
    25  H    6.861547   2.495349   2.529324   3.099554   0.000000
    26  H    7.006359   2.517106   3.107101   2.571284   1.757772
    27  H    4.672515   4.688158   3.542806   4.499824   2.811517
    28  H    5.048597   4.284963   3.987112   2.968303   3.855043
    29  H    2.683077   6.291694   5.354303   4.912523   5.411014
    30  H    6.268659   6.540452   4.898733   5.988590   6.930207
    31  H    7.750361   7.978977   6.431895   7.595310   8.467190
    32  H    6.557590   8.168064   6.529545   7.411570   8.553061
    33  H    6.762005   7.871811   6.201704   7.640623   7.615449
    34  H    7.027419   9.276412   7.562832   8.815375   9.109194
    35  H    4.473378   6.413210   4.698277   5.990896   5.553946
    36  H    5.231313   9.828882   8.066654   8.928072   9.439824
    37  H    3.056430   9.571926   7.895328   8.482922   8.763670
    38  H    4.477068  10.150880   8.849262   8.524621  10.072349
    39  H    4.492513   9.279899   8.207368   7.565372   9.294075
    40  H    5.552327  11.039463   9.924991   9.329434  10.993533
    41  H    4.312891  10.551132   9.503267   8.925905  10.008971
    42  H    4.297732  11.314250  10.054674   9.741086  10.726521
    43  H    2.179751   7.743503   6.337168   6.259542   7.380930
    44  H    3.186053  10.610709   9.429378   9.250980   9.450387
    45  H    2.171898   9.229397   7.981503   8.176010   7.684026
    46  O    3.856485   6.973676   5.552212   6.586151   5.250204
    47  H    4.234782   7.421178   6.145815   7.103076   5.452310
    48  H    4.671676   6.906043   5.454161   6.710228   5.270619
    49  Ni   1.878987   6.930963   5.439263   6.038745   5.623969
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.920792   0.000000
    28  H    2.791270   4.215447   0.000000
    29  H    4.967300   4.245386   2.561097   0.000000
    30  H    7.751730   5.795073   7.293348   6.959722   0.000000
    31  H    9.394826   7.340182   9.061549   8.682943   1.774372
    32  H    9.257858   7.169142   8.404681   7.673841   1.779498
    33  H    8.826923   5.928688   8.660335   8.020991   2.516860
    34  H   10.175840   7.258315   9.624118   8.653162   3.107365
    35  H    6.674155   3.354427   6.323672   5.537354   3.283694
    36  H   10.186992   7.229228   8.927466   7.335637   4.179741
    37  H    9.290871   6.313085   7.651440   5.571174   5.485679
    38  H    9.799229   8.518344   7.304800   5.417751   7.326529
    39  H    8.745587   8.123868   6.094480   4.487012   7.696224
    40  H   10.470914   9.644653   7.787785   5.997393   8.941190
    41  H    9.463969   8.521161   6.756499   4.625424   9.328408
    42  H   10.433608   8.893487   7.852771   5.523243   9.026843
    43  H    7.319233   5.697416   5.095267   3.160153   5.470970
    44  H    9.259705   7.434101   6.937369   4.427112   9.278071
    45  H    7.863824   5.343893   6.117120   3.772176   8.130422
    46  O    6.307327   2.449008   5.948047   4.865705   5.791047
    47  H    6.479898   2.740803   6.212393   5.124697   6.762308
    48  H    6.537066   2.631323   6.490818   5.650362   5.442830
    49  Ni   6.189358   3.087580   4.948191   3.262570   5.396129
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769601   0.000000
    33  H    2.488128   3.094116   0.000000
    34  H    2.516745   2.578252   1.756486   0.000000
    35  H    4.517966   4.318396   2.787558   3.927807   0.000000
    36  H    4.444709   3.218645   3.849808   2.776343   4.208509
    37  H    6.397409   5.073297   5.399496   4.972625   4.249320
    38  H    8.432093   6.726077   8.643517   8.170304   7.470649
    39  H    9.033728   7.453130   9.262758   9.091537   7.749541
    40  H   10.101995   8.411330  10.355983   9.932618   9.020153
    41  H   10.712601   9.146898  10.426065  10.280733   8.537831
    42  H   10.213649   8.569065   9.884799   9.483711   8.287509
    43  H    6.923600   5.481915   6.661610   6.687869   4.940795
    44  H   10.652641   9.258867   9.721363   9.701195   7.565905
    45  H    9.540401   8.457094   8.157367   8.467141   5.730725
    46  O    7.089178   6.734808   5.171068   6.175725   2.575048
    47  H    8.048907   7.704870   6.064584   7.063630   3.536508
    48  H    6.604745   6.479839   4.535301   5.698792   2.188177
    49  Ni   6.886946   6.064059   5.508253   6.148624   2.901717
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.569459   0.000000
    38  H    5.853768   4.623041   0.000000
    39  H    7.045088   5.654990   1.781842   0.000000
    40  H    7.603678   6.196128   1.766634   1.766972   0.000000
    41  H    7.943448   5.882293   3.093546   2.538284   2.484178
    42  H    6.920288   4.910974   2.533487   3.093030   2.482101
    43  H    4.824230   3.328849   2.823928   2.857289   4.138380
    44  H    7.394494   4.883326   4.734458   4.733616   4.945517
    45  H    6.645884   4.208013   6.015831   6.023796   6.766848
    46  O    5.791376   4.690638   8.011948   8.085267   9.307061
    47  H    6.608368   5.306151   8.585464   8.596509   9.779384
    48  H    5.753115   5.084263   8.608046   8.749512   9.992789
    49  Ni   5.029842   3.418430   6.016105   6.043960   7.263805
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760944   0.000000
    43  H    3.876895   3.851202   0.000000
    44  H    2.821294   2.827678   4.231515   0.000000
    45  H    4.908150   4.901249   4.252240   2.556197   0.000000
    46  O    8.139222   8.067654   5.360869   6.498733   4.140930
    47  H    8.396156   8.385877   5.979859   6.523289   4.024194
    48  H    8.978173   8.842071   5.957576   7.416611   5.093195
    49  Ni   6.163830   6.137073   3.360578   4.857780   2.944252
                   46         47         48         49
    46  O    0.000000
    47  H    0.976966   0.000000
    48  H    0.989351   1.626589   0.000000
    49  Ni   2.051844   2.621871   2.822070   0.000000
 Stoichiometry    C15H26N6NiO(2+)
 Framework group  C1[X(C15H26N6NiO)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.374967   -2.280891    2.142422
      2          6           0       -4.087116   -3.042714    0.815711
      3          6           0       -2.727486   -2.708868    0.270996
      4          6           0       -2.335813   -1.776247   -0.671245
      5          7           0       -1.529486   -3.216882    0.792902
      6          6           0       -0.473036   -2.581043    0.207029
      7          7           0       -0.931034   -1.672455   -0.682346
      8          6           0       -1.919502    4.268079    2.304936
      9          6           0       -1.734064    4.617219    0.801199
     10          6           0       -0.800514    3.662853    0.112016
     11          6           0       -1.078092    2.455102   -0.498107
     12          7           0        0.598133    3.758445    0.088874
     13          6           0        1.122646    2.634720   -0.492320
     14          7           0        0.118604    1.813562   -0.849478
     15          6           0        4.602158   -0.800008    2.729459
     16          6           0        4.809012   -1.238875    1.267310
     17          6           0        3.608104   -1.035756    0.378737
     18          6           0        2.333736   -0.515845    0.582355
     19          7           0        3.640169   -1.388134   -0.978635
     20          6           0        2.444479   -1.094122   -1.558344
     21          7           0        1.621572   -0.555261   -0.632268
     22          1           0       -5.382869   -2.522366    2.496028
     23          1           0       -4.317671   -1.196624    1.993205
     24          1           0       -3.668842   -2.559062    2.935462
     25          1           0       -4.838828   -2.757079    0.072045
     26          1           0       -4.191299   -4.125854    0.964750
     27          1           0       -2.966589   -1.154889   -1.281594
     28          1           0       -1.459914   -3.934109    1.506929
     29          1           0        0.559397   -2.771855    0.443556
     30          1           0       -2.310382    3.251049    2.425155
     31          1           0       -2.633495    4.963307    2.760064
     32          1           0       -0.978091    4.346442    2.863022
     33          1           0       -2.710457    4.551111    0.307524
     34          1           0       -1.395507    5.654257    0.680646
     35          1           0       -2.050639    1.999127   -0.599390
     36          1           0        1.136896    4.541015    0.444625
     37          1           0        2.174499    2.450738   -0.630662
     38          1           0        4.371568    0.269967    2.802941
     39          1           0        3.796609   -1.365657    3.214178
     40          1           0        5.518482   -0.978406    3.300082
     41          1           0        5.091133   -2.302005    1.241782
     42          1           0        5.657417   -0.683869    0.839437
     43          1           0        1.904238   -0.107413    1.482170
     44          1           0        4.437671   -1.797065   -1.455944
     45          1           0        2.211714   -1.269628   -2.596587
     46          8           0       -1.576660    0.402014   -2.562919
     47          1           0       -1.560341   -0.114892   -3.391777
     48          1           0       -2.319803    1.055077   -2.555008
     49         28           0       -0.086592   -0.043357   -1.224484
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1989696      0.1815724      0.1246429
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       91 beta electrons
       nuclear repulsion energy      2235.5848345714 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13275 LenP2D=   52674.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.55D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Ni_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999605   -0.006171   -0.010779    0.025226 Ang=  -3.22 deg.
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1159.74114101     A.U. after   16 cycles
            NFock= 16  Conv=0.61D-08     -V/T= 2.0635
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13275 LenP2D=   52674.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000400663   -0.000068523   -0.000491160
      3        6          -0.000168672   -0.001159218    0.000035056
      4        6          -0.002295241    0.004223695    0.002060807
      5        7           0.000419965    0.002168686   -0.001388379
      6        6           0.000618764    0.000597400   -0.000969532
      7        7           0.001767476   -0.008380153   -0.001329071
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000655540    0.000064117   -0.000551133
     10        6           0.000215891    0.000523843   -0.000071763
     11        6          -0.003027540   -0.000453082    0.005118382
     12        7          -0.000816388   -0.001202048   -0.000314191
     13        6          -0.000119816   -0.000401176   -0.000493008
     14        7           0.004131868    0.003769011   -0.003347076
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000423340    0.000209392    0.000027439
     17        6          -0.000809276    0.000597976    0.000520941
     18        6          -0.001489036    0.002644475    0.001159543
     19        7          -0.000522202   -0.000244563   -0.000411250
     20        6           0.000210955   -0.000067345   -0.001260369
     21        7           0.008601158   -0.002757481   -0.005091559
     22        1           0.000054429    0.000028824    0.000094415
     23        1          -0.000065040    0.000328203   -0.000097587
     24        1          -0.000226345    0.000036838   -0.000186775
     25        1           0.000029142   -0.000730937   -0.000494633
     26        1           0.000108526    0.000551466    0.000675746
     27        1           0.000283519   -0.001018841   -0.000307640
     28        1           0.000260477   -0.000612898   -0.000409220
     29        1          -0.000138925   -0.000540208   -0.000029024
     30        1           0.000020729   -0.000168523    0.000183511
     31        1           0.000166965   -0.000231790   -0.000063960
     32        1          -0.000110743   -0.000163804   -0.000229933
     33        1          -0.000104541    0.001025678   -0.000844414
     34        1           0.000766372   -0.000136573    0.000976783
     35        1           0.000788928    0.000373469   -0.000452495
     36        1           0.000237265    0.000373659   -0.000544572
     37        1           0.000071153    0.000338296   -0.000489976
     38        1          -0.000016260    0.000034083   -0.000106791
     39        1           0.000021995   -0.000011312   -0.000207477
     40        1           0.000099520    0.000001452    0.000062804
     41        1           0.000019128    0.000212879    0.000206700
     42        1           0.000029306   -0.000238294    0.000210249
     43        1           0.000521150   -0.000767977    0.000370885
     44        1          -0.000174507   -0.000104692   -0.000051113
     45        1           0.000155163   -0.000273601    0.000004651
     46        8          -0.003463393   -0.000884836    0.005718722
     47        1          -0.000920724    0.000279187   -0.000872612
     48        1           0.013442778   -0.002877180   -0.002242467
     49       28          -0.016084641    0.004727302    0.004549833
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.016084641 RMS     0.002432554

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.013052230 RMS     0.001391013
 Search for a local minimum.
 Step number   6 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    5    6
 DE= -2.51D-03 DEPred=-2.62D-03 R= 9.59D-01
 TightC=F SS=  1.41D+00  RLast= 4.30D-01 DXNew= 3.8847D+00 1.2903D+00
 Trust test= 9.59D-01 RLast= 4.30D-01 DXMaxT set to 2.31D+00
 ITU=  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00680   0.00718
     Eigenvalues ---    0.00758   0.00873   0.01209   0.01236   0.01388
     Eigenvalues ---    0.01439   0.01455   0.01561   0.01721   0.01829
     Eigenvalues ---    0.01835   0.01847   0.01896   0.01926   0.01943
     Eigenvalues ---    0.02002   0.02027   0.02134   0.02144   0.02177
     Eigenvalues ---    0.02251   0.02279   0.02287   0.02478   0.03180
     Eigenvalues ---    0.03222   0.03590   0.03806   0.04086   0.04207
     Eigenvalues ---    0.05226   0.05272   0.05336   0.05337   0.05338
     Eigenvalues ---    0.05379   0.05572   0.05573   0.05580   0.06279
     Eigenvalues ---    0.08556   0.09200   0.09272   0.09368   0.09703
     Eigenvalues ---    0.11101   0.11769   0.12657   0.12814   0.12922
     Eigenvalues ---    0.13166   0.15371   0.15842   0.15951   0.15988
     Eigenvalues ---    0.15994   0.15995   0.15998   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16003   0.16007
     Eigenvalues ---    0.16037   0.16565   0.17444   0.21607   0.22048
     Eigenvalues ---    0.22287   0.22550   0.22613   0.22771   0.22912
     Eigenvalues ---    0.23330   0.23418   0.23665   0.24328   0.24555
     Eigenvalues ---    0.24767   0.27361   0.27425   0.28017   0.31736
     Eigenvalues ---    0.32032   0.32137   0.33709   0.33717   0.33761
     Eigenvalues ---    0.33783   0.33843   0.33906   0.34020   0.34023
     Eigenvalues ---    0.34087   0.34097   0.34110   0.34205   0.34237
     Eigenvalues ---    0.34255   0.34392   0.35698   0.36004   0.36195
     Eigenvalues ---    0.36316   0.36342   0.36360   0.39047   0.39425
     Eigenvalues ---    0.40072   0.42738   0.42754   0.42984   0.45226
     Eigenvalues ---    0.45361   0.45424   0.45568   0.45579   0.45621
     Eigenvalues ---    0.49401   0.49614   0.49760   0.53005   0.54106
     Eigenvalues ---    0.54304   0.54925   0.610161000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-3.93338595D-03 EMin= 2.29979715D-03
 Quartic linear search produced a step of  0.24607.
 Iteration  1 RMS(Cart)=  0.06115997 RMS(Int)=  0.00114463
 Iteration  2 RMS(Cart)=  0.00223413 RMS(Int)=  0.00026258
 Iteration  3 RMS(Cart)=  0.00000037 RMS(Int)=  0.00026258
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39518  -0.00001   0.00000   0.00000   0.00000  -6.39518
    Y1       -5.00423  -0.00037   0.00000   0.00000   0.00000  -5.00423
    Z1        5.81251  -0.00012   0.00000   0.00000   0.00000   5.81251
    X8       -3.86641   0.00137   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95291  -0.00027   0.00000   0.00000   0.00000   7.95291
    Z8        5.10348  -0.00055   0.00000   0.00000   0.00000   5.10348
   X15        9.87680  -0.00034   0.00000   0.00000   0.00000   9.87680
   Y15        0.52823   0.00026   0.00000   0.00000   0.00000   0.52823
   Z15        4.60240  -0.00070   0.00000   0.00000   0.00000   4.60240
    R1        2.94178   0.00035   0.00014   0.00043   0.00073   2.94252
    R2        2.06941  -0.00001  -0.00002   0.00029   0.00004   2.06945
    R3        2.07111   0.00035  -0.00025   0.00070   0.00037   2.07149
    R4        2.07432  -0.00030   0.00025  -0.00090  -0.00043   2.07389
    R5        2.83885   0.00003   0.00008   0.00013   0.00044   2.83928
    R6        2.06983   0.00019  -0.00004   0.00046   0.00042   2.07025
    R7        2.07548  -0.00041   0.00006  -0.00102  -0.00096   2.07453
    R8        2.61234  -0.00081  -0.00055  -0.00058  -0.00133   2.61101
    R9        2.64944   0.00088   0.00008   0.00119   0.00139   2.65083
   R10        2.66197   0.00074   0.00027   0.00186   0.00220   2.66416
   R11        2.03222  -0.00051   0.00020  -0.00073  -0.00052   2.03170
   R12        2.57975  -0.00077   0.00036  -0.00157  -0.00095   2.57881
   R13        1.91701   0.00018  -0.00021   0.00027   0.00006   1.91708
   R14        2.55378  -0.00196   0.00084  -0.00258  -0.00167   2.55211
   R15        2.03378  -0.00014   0.00003  -0.00062  -0.00058   2.03320
   R16        3.61573   0.00270  -0.00062   0.01981   0.01925   3.63498
   R17        2.93821   0.00044  -0.00004   0.00107   0.00114   2.93935
   R18        2.07146   0.00019  -0.00007   0.00051   0.00030   2.07176
   R19        2.07032  -0.00027   0.00014  -0.00055  -0.00029   2.07003
   R20        2.07341  -0.00023   0.00006  -0.00063  -0.00055   2.07287
   R21        2.83919   0.00122   0.00016   0.00290   0.00294   2.84213
   R22        2.07132   0.00014   0.00008   0.00035   0.00044   2.07176
   R23        2.07406  -0.00021  -0.00007  -0.00052  -0.00058   2.07348
   R24        2.61026  -0.00006  -0.00040   0.00094   0.00033   2.61059
   R25        2.64959   0.00046  -0.00024  -0.00028  -0.00046   2.64913
   R26        2.65042   0.00386  -0.00025   0.00848   0.00808   2.65850
   R27        2.03882  -0.00088   0.00013  -0.00207  -0.00194   2.03688
   R28        2.58807   0.00048   0.00056  -0.00002   0.00063   2.58870
   R29        1.91715   0.00029  -0.00018   0.00046   0.00029   1.91744
   R30        2.54234  -0.00098  -0.00044  -0.00141  -0.00185   2.54049
   R31        2.03476   0.00018  -0.00001   0.00035   0.00035   2.03510
   R32        3.60085   0.00385  -0.01056   0.03309   0.02236   3.62320
   R33        2.91120   0.00033  -0.00020   0.00124   0.00105   2.91225
   R34        2.07304   0.00003   0.00000   0.00001  -0.00002   2.07301
   R35        2.07339  -0.00012   0.00012  -0.00053  -0.00016   2.07323
   R36        2.06758   0.00012  -0.00015   0.00062   0.00022   2.06780
   R37        2.84904   0.00050   0.00039   0.00051   0.00113   2.85017
   R38        2.07912  -0.00019   0.00011  -0.00043  -0.00032   2.07880
   R39        2.07947  -0.00023   0.00012  -0.00053  -0.00041   2.07906
   R40        2.62922  -0.00109   0.00044  -0.00312  -0.00235   2.62686
   R41        2.65078   0.00159  -0.00002   0.00295   0.00287   2.65365
   R42        2.66179   0.00018  -0.00031  -0.00104  -0.00106   2.66073
   R43        2.03613  -0.00013   0.00018  -0.00042  -0.00024   2.03590
   R44        2.57182   0.00006   0.00000   0.00132   0.00120   2.57302
   R45        1.91885  -0.00008  -0.00016  -0.00022  -0.00038   1.91847
   R46        2.55300   0.00029   0.00077   0.00050   0.00125   2.55425
   R47        2.03787   0.00002   0.00001  -0.00001   0.00000   2.03787
   R48        3.55077   0.00572   0.00404   0.03098   0.03527   3.58604
   R49        1.84620   0.00056  -0.00062   0.00047  -0.00015   1.84605
   R50        1.86960  -0.01305   0.00405  -0.01045  -0.00640   1.86320
   R51        3.87742  -0.00916   0.00083  -0.04643  -0.04560   3.83182
    A1        1.91502   0.00015   0.00026   0.00054   0.00088   1.91590
    A2        1.93740  -0.00007  -0.00040  -0.00051  -0.00091   1.93649
    A3        1.95277  -0.00001  -0.00021  -0.00004  -0.00042   1.95236
    A4        1.88623  -0.00002   0.00016  -0.00003   0.00034   1.88657
    A5        1.87854  -0.00007   0.00015  -0.00026  -0.00010   1.87844
    A6        1.89172   0.00003   0.00005   0.00030   0.00025   1.89197
    A7        1.94725  -0.00074  -0.00037  -0.00167  -0.00153   1.94572
    A8        1.90087   0.00022  -0.00067   0.00100   0.00003   1.90090
    A9        1.92776   0.00019   0.00047  -0.00022   0.00022   1.92798
   A10        1.89336   0.00013  -0.00034  -0.00032  -0.00079   1.89258
   A11        1.93288   0.00038   0.00076   0.00184   0.00246   1.93533
   A12        1.85898  -0.00015   0.00014  -0.00058  -0.00039   1.85860
   A13        2.28300  -0.00114  -0.00163  -0.00361  -0.00558   2.27742
   A14        2.16260   0.00169   0.00106   0.00489   0.00644   2.16903
   A15        1.82976  -0.00056   0.00027  -0.00123  -0.00111   1.82865
   A16        1.91520  -0.00099   0.00071  -0.00187  -0.00086   1.91434
   A17        2.22744   0.00030  -0.00016   0.00081   0.00041   2.22785
   A18        2.13873   0.00071  -0.00060   0.00226   0.00142   2.14015
   A19        1.91000   0.00114  -0.00058   0.00323   0.00264   1.91263
   A20        2.18560  -0.00039   0.00034  -0.00062  -0.00036   2.18524
   A21        2.18745  -0.00074   0.00023  -0.00227  -0.00213   2.18531
   A22        1.91062  -0.00135   0.00068  -0.00323  -0.00254   1.90808
   A23        2.17181   0.00029  -0.00031  -0.00081  -0.00114   2.17068
   A24        2.20056   0.00106  -0.00038   0.00410   0.00371   2.20427
   A25        1.85798   0.00177  -0.00101   0.00353   0.00230   1.86028
   A26        2.10029  -0.00331  -0.00249  -0.01458  -0.01788   2.08241
   A27        2.22603   0.00123  -0.00297   0.00366   0.00063   2.22666
   A28        1.93578   0.00021  -0.00032   0.00091   0.00064   1.93642
   A29        1.91453   0.00015   0.00011   0.00109   0.00111   1.91564
   A30        1.95364  -0.00025  -0.00009  -0.00155  -0.00167   1.95197
   A31        1.88685  -0.00014   0.00011  -0.00043  -0.00029   1.88656
   A32        1.89277  -0.00007   0.00015  -0.00077  -0.00052   1.89224
   A33        1.87816   0.00009   0.00006   0.00077   0.00075   1.87891
   A34        1.95531   0.00141  -0.00022   0.00497   0.00442   1.95973
   A35        1.89210  -0.00043  -0.00065   0.00051  -0.00013   1.89198
   A36        1.93391  -0.00039   0.00054  -0.00296  -0.00223   1.93169
   A37        1.88451  -0.00028  -0.00054   0.00113   0.00067   1.88517
   A38        1.93707  -0.00052   0.00093  -0.00233  -0.00131   1.93576
   A39        1.85698   0.00014  -0.00013  -0.00148  -0.00165   1.85534
   A40        2.25642  -0.00018  -0.00227   0.00199  -0.00056   2.25587
   A41        2.19456   0.00110   0.00207   0.00157   0.00386   2.19842
   A42        1.82635  -0.00088   0.00014  -0.00213  -0.00202   1.82433
   A43        1.91680   0.00010   0.00014   0.00123   0.00122   1.91802
   A44        2.20452   0.00030  -0.00047   0.00285   0.00231   2.20683
   A45        2.15591  -0.00029   0.00002  -0.00105  -0.00114   2.15477
   A46        1.91039   0.00139  -0.00025   0.00326   0.00284   1.91323
   A47        2.18530  -0.00043   0.00039  -0.00025   0.00001   2.18530
   A48        2.18749  -0.00096  -0.00014  -0.00313  -0.00341   2.18408
   A49        1.90461  -0.00021  -0.00001   0.00086   0.00074   1.90535
   A50        2.17590  -0.00004   0.00009  -0.00139  -0.00129   2.17461
   A51        2.20266   0.00025  -0.00007   0.00058   0.00052   2.20318
   A52        1.86615  -0.00038   0.00006  -0.00241  -0.00233   1.86382
   A53        1.98578  -0.00082  -0.00870   0.00011  -0.00901   1.97677
   A54        2.38536   0.00121   0.00538   0.00059   0.00595   2.39130
   A55        1.94944  -0.00012  -0.00002  -0.00053  -0.00054   1.94890
   A56        1.95090  -0.00023  -0.00002  -0.00106  -0.00123   1.94967
   A57        1.91356   0.00010   0.00019   0.00017   0.00049   1.91405
   A58        1.89539   0.00015  -0.00048   0.00067   0.00004   1.89542
   A59        1.87564   0.00004   0.00021   0.00035   0.00074   1.87638
   A60        1.87593   0.00008   0.00014   0.00049   0.00063   1.87656
   A61        1.99770   0.00063   0.00119   0.00016   0.00196   1.99965
   A62        1.90893  -0.00046  -0.00021  -0.00238  -0.00266   1.90627
   A63        1.90592  -0.00012  -0.00013   0.00071   0.00025   1.90617
   A64        1.89733  -0.00008  -0.00044   0.00025  -0.00035   1.89698
   A65        1.89337  -0.00006  -0.00054   0.00218   0.00147   1.89484
   A66        1.85526   0.00005   0.00005  -0.00096  -0.00085   1.85441
   A67        2.33738  -0.00068   0.00166  -0.00448  -0.00230   2.33508
   A68        2.11562   0.00055  -0.00172   0.00417   0.00196   2.11758
   A69        1.83012   0.00013   0.00006   0.00038   0.00040   1.83051
   A70        1.90333  -0.00060   0.00049  -0.00131  -0.00092   1.90241
   A71        2.25103  -0.00034   0.00013  -0.00255  -0.00245   2.24858
   A72        2.12845   0.00096  -0.00059   0.00429   0.00368   2.13213
   A73        1.91541   0.00042  -0.00048   0.00109   0.00070   1.91611
   A74        2.18216  -0.00005  -0.00028  -0.00004  -0.00036   2.18180
   A75        2.18560  -0.00036   0.00076  -0.00104  -0.00034   2.18527
   A76        1.90639  -0.00141   0.00074  -0.00437  -0.00351   1.90288
   A77        2.17072   0.00049  -0.00005   0.00121   0.00108   2.17180
   A78        2.20607   0.00092  -0.00068   0.00317   0.00241   2.20849
   A79        1.86951   0.00147  -0.00081   0.00424   0.00333   1.87285
   A80        2.38008  -0.00508   0.01251  -0.01948  -0.00638   2.37370
   A81        2.03348   0.00362  -0.01173   0.01513   0.00279   2.03628
   A82        1.94828   0.00025   0.00290   0.00448   0.00634   1.95462
   A83        2.01135   0.00235  -0.01029   0.01070  -0.00062   2.01073
   A84        2.32341  -0.00263   0.00768  -0.01609  -0.00943   2.31398
   A85        2.53482   0.00182   0.03006   0.02771   0.05718   2.59200
   A86        1.65083   0.00119  -0.00425   0.00641   0.00187   1.65270
   A87        1.61995  -0.00059  -0.00683  -0.00857  -0.01482   1.60512
   A88        1.67656  -0.00052  -0.00310  -0.00067  -0.00472   1.67184
   A89        1.56585   0.00135  -0.00750   0.00988   0.00425   1.57010
   A90        2.75161  -0.00361   0.01503  -0.02980  -0.01542   2.73619
    D1        3.11183  -0.00006  -0.00053   0.00237   0.00188   3.11372
    D2        1.02233   0.00010   0.00056   0.00315   0.00379   1.02612
    D3       -1.01346   0.00004   0.00052   0.00339   0.00412  -1.00934
    D4        1.02818  -0.00008  -0.00065   0.00238   0.00148   1.02966
    D5       -1.06132   0.00008   0.00044   0.00316   0.00338  -1.05794
    D6       -3.09712   0.00002   0.00040   0.00340   0.00371  -3.09340
    D7       -1.08756  -0.00006  -0.00030   0.00237   0.00208  -1.08549
    D8        3.10612   0.00010   0.00079   0.00315   0.00399   3.11010
    D9        1.07033   0.00004   0.00076   0.00340   0.00431   1.07464
   D10       -1.66025   0.00095   0.01140   0.06266   0.07425  -1.58600
   D11        1.32607   0.00080   0.00831   0.06314   0.07173   1.39780
   D12        0.43368   0.00084   0.01011   0.06267   0.07283   0.50651
   D13       -2.86319   0.00069   0.00703   0.06315   0.07031  -2.79287
   D14        2.46794   0.00096   0.01051   0.06281   0.07328   2.54123
   D15       -0.82892   0.00081   0.00742   0.06329   0.07076  -0.75816
   D16        2.96315   0.00020  -0.00189   0.01073   0.00900   2.97215
   D17       -0.11429  -0.00031  -0.00098  -0.01045  -0.01138  -0.12568
   D18       -0.04527   0.00015   0.00067   0.00983   0.01052  -0.03475
   D19       -3.12272  -0.00036   0.00158  -0.01134  -0.00986  -3.13257
   D20       -2.99199   0.00015   0.00276  -0.00984  -0.00716  -2.99915
   D21        0.13231   0.00039   0.00231   0.01051   0.01279   0.14510
   D22        0.02821  -0.00007   0.00019  -0.00980  -0.00968   0.01853
   D23       -3.13068   0.00017  -0.00026   0.01055   0.01027  -3.12041
   D24        0.04620  -0.00007  -0.00134  -0.00614  -0.00750   0.03870
   D25       -2.66552   0.00004   0.01362   0.00717   0.02050  -2.64502
   D26        3.12752   0.00040  -0.00218   0.01369   0.01162   3.13914
   D27        0.41580   0.00050   0.01277   0.02701   0.03962   0.45542
   D28       -0.00019   0.00002  -0.00103   0.00634   0.00535   0.00516
   D29        3.12121  -0.00014  -0.00206   0.00941   0.00728   3.12849
   D30       -3.12446  -0.00022  -0.00059  -0.01405  -0.01462  -3.13908
   D31       -0.00306  -0.00039  -0.00162  -0.01099  -0.01269  -0.01575
   D32       -0.02761   0.00003   0.00145  -0.00018   0.00126  -0.02635
   D33        2.64315  -0.00156  -0.01475  -0.02073  -0.03581   2.60734
   D34        3.13459   0.00021   0.00249  -0.00324  -0.00065   3.13394
   D35       -0.47784  -0.00138  -0.01370  -0.02379  -0.03772  -0.51555
   D36        1.06768  -0.00078  -0.02928  -0.05684  -0.08632   0.98136
   D37        2.94451   0.00106  -0.02572  -0.03328  -0.05840   2.88611
   D38       -0.56534  -0.00257  -0.01382  -0.06567  -0.07885  -0.64419
   D39       -1.54560  -0.00040  -0.01137  -0.03886  -0.05065  -1.59625
   D40        0.33124   0.00145  -0.00781  -0.01530  -0.02274   0.30850
   D41        3.10457  -0.00218   0.00409  -0.04770  -0.04319   3.06138
   D42       -1.02248  -0.00001   0.00077  -0.00292  -0.00216  -1.02464
   D43        1.05530   0.00023  -0.00046   0.00182   0.00127   1.05656
   D44        3.08699  -0.00008  -0.00069  -0.00132  -0.00204   3.08495
   D45       -3.10557  -0.00007   0.00076  -0.00365  -0.00292  -3.10849
   D46       -1.02779   0.00017  -0.00047   0.00109   0.00050  -1.02729
   D47        1.00390  -0.00014  -0.00070  -0.00205  -0.00280   1.00109
   D48        1.09408  -0.00012   0.00067  -0.00435  -0.00353   1.09054
   D49       -3.11133   0.00012  -0.00056   0.00040  -0.00010  -3.11144
   D50       -1.07965  -0.00019  -0.00079  -0.00275  -0.00341  -1.08306
   D51        1.52811  -0.00105  -0.01547  -0.08137  -0.09697   1.43114
   D52       -1.47916  -0.00144  -0.01474  -0.09763  -0.11250  -1.59166
   D53       -0.55414  -0.00120  -0.01418  -0.08572  -0.09991  -0.65404
   D54        2.72178  -0.00158  -0.01345  -0.10198  -0.11543   2.60634
   D55       -2.58311  -0.00091  -0.01422  -0.08331  -0.09759  -2.68070
   D56        0.69281  -0.00130  -0.01349  -0.09957  -0.11312   0.57969
   D57       -3.00045  -0.00121  -0.00106  -0.04034  -0.04121  -3.04166
   D58        0.02671  -0.00024  -0.00420  -0.01146  -0.01551   0.01120
   D59        0.02856  -0.00077  -0.00151  -0.02655  -0.02789   0.00067
   D60        3.05572   0.00020  -0.00465   0.00233  -0.00219   3.05353
   D61        3.01563   0.00097  -0.00059   0.03548   0.03478   3.05041
   D62       -0.12978   0.00010  -0.00128   0.00508   0.00375  -0.12602
   D63       -0.01862   0.00065   0.00019   0.02228   0.02239   0.00377
   D64        3.11916  -0.00022  -0.00050  -0.00812  -0.00864   3.11052
   D65       -0.02846   0.00057   0.00231   0.02142   0.02357  -0.00489
   D66        2.84745   0.00083  -0.00665   0.01674   0.01031   2.85776
   D67       -3.05945  -0.00041   0.00537  -0.00679  -0.00147  -3.06093
   D68       -0.18354  -0.00015  -0.00359  -0.01148  -0.01474  -0.19828
   D69        0.00157  -0.00033   0.00125  -0.00983  -0.00859  -0.00702
   D70       -3.13614  -0.00062   0.00091  -0.02237  -0.02126   3.12578
   D71       -3.13621   0.00054   0.00194   0.02060   0.02240  -3.11381
   D72        0.00928   0.00025   0.00160   0.00806   0.00973   0.01900
   D73        0.01610  -0.00016  -0.00215  -0.00687  -0.00891   0.00719
   D74       -2.76774   0.00010   0.01310  -0.00022   0.01342  -2.75432
   D75       -3.12946   0.00014  -0.00180   0.00591   0.00402  -3.12544
   D76        0.36989   0.00040   0.01344   0.01256   0.02635   0.39624
   D77       -0.72869   0.00081   0.02357   0.05689   0.08106  -0.64764
   D78       -2.59784  -0.00158   0.02000   0.03078   0.05055  -2.54728
   D79        0.92123   0.00193   0.00749   0.05913   0.06655   0.98778
   D80        2.03811   0.00063   0.00885   0.04958   0.05890   2.09701
   D81        0.16897  -0.00175   0.00529   0.02347   0.02839   0.19736
   D82       -2.59516   0.00176  -0.00723   0.05183   0.04439  -2.55076
   D83       -1.06143  -0.00007   0.00019  -0.00227  -0.00182  -1.06325
   D84        3.08824  -0.00006   0.00008  -0.00089  -0.00071   3.08752
   D85        1.06466   0.00020   0.00021   0.00120   0.00164   1.06630
   D86        1.06627  -0.00013  -0.00047  -0.00254  -0.00304   1.06323
   D87       -1.06724  -0.00012  -0.00058  -0.00117  -0.00194  -1.06918
   D88       -3.09082   0.00014  -0.00045   0.00092   0.00042  -3.09040
   D89       -3.13853  -0.00011  -0.00018  -0.00248  -0.00272  -3.14125
   D90        1.01114  -0.00010  -0.00030  -0.00111  -0.00161   1.00953
   D91       -1.01244   0.00016  -0.00016   0.00099   0.00075  -1.01169
   D92        0.01618   0.00010  -0.00102  -0.00130  -0.00249   0.01369
   D93       -3.14036   0.00035  -0.00100   0.00680   0.00555  -3.13481
   D94        2.15600  -0.00012  -0.00080  -0.00410  -0.00485   2.15115
   D95       -1.00054   0.00013  -0.00077   0.00400   0.00318  -0.99736
   D96       -2.11676  -0.00013  -0.00126  -0.00396  -0.00526  -2.12202
   D97        1.00988   0.00012  -0.00124   0.00415   0.00277   1.01266
   D98        3.12607   0.00049   0.00052   0.01254   0.01283   3.13889
   D99        0.01366  -0.00020  -0.00050  -0.00485  -0.00533   0.00833
   D100      -0.00230   0.00026   0.00052   0.00534   0.00571   0.00340
   D101      -3.11471  -0.00042  -0.00051  -0.01205  -0.01245  -3.12716
   D102      -3.13074  -0.00031  -0.00040  -0.00682  -0.00705  -3.13780
   D103       0.00650  -0.00012   0.00030  -0.00411  -0.00374   0.00277
   D104      -0.00029  -0.00013  -0.00036  -0.00083  -0.00107  -0.00136
   D105       3.13696   0.00006   0.00034   0.00188   0.00224   3.13920
   D106       0.00408  -0.00030  -0.00050  -0.00797  -0.00835  -0.00427
   D107      -3.12051  -0.00029   0.00440   0.00122   0.00596  -3.11455
   D108       3.11893   0.00030   0.00046   0.00784   0.00824   3.12717
   D109      -0.00566   0.00032   0.00535   0.01702   0.02255   0.01689
   D110       0.00289  -0.00006   0.00007  -0.00419  -0.00416  -0.00128
   D111      -3.14104   0.00020   0.00115   0.00322   0.00431  -3.13673
   D112      -3.13435  -0.00025  -0.00063  -0.00691  -0.00749   3.14135
   D113       0.00491   0.00001   0.00045   0.00050   0.00098   0.00590
   D114      -0.00424   0.00022   0.00026   0.00739   0.00760   0.00337
   D115       3.12425   0.00012  -0.00356  -0.00006  -0.00363   3.12062
   D116       3.13975  -0.00004  -0.00085  -0.00021  -0.00109   3.13866
   D117      -0.01495  -0.00014  -0.00467  -0.00766  -0.01232  -0.02727
   D118      -1.49041  -0.00143  -0.02348  -0.04615  -0.06946  -1.55987
   D119       1.07268   0.00069   0.00585  -0.01517  -0.00995   1.06273
   D120       2.89119   0.00044  -0.00934  -0.01152  -0.02099   2.87020
   D121       1.66934  -0.00139  -0.01823  -0.03622  -0.05416   1.61518
   D122      -2.05076   0.00073   0.01110  -0.00524   0.00535  -2.04541
   D123      -0.23225   0.00048  -0.00410  -0.00159  -0.00569  -0.23794
   D124      -1.32060   0.00096   0.01218   0.01498   0.02709  -1.29351
   D125       2.42643  -0.00093  -0.01657  -0.01307  -0.02967   2.39675
   D126       0.58675  -0.00052  -0.00160  -0.01633  -0.01776   0.56899
   D127       1.84110   0.00322   0.03205   0.07861   0.11054   1.95164
   D128      -0.69506   0.00133   0.00330   0.05056   0.05378  -0.64128
   D129      -2.53474   0.00174   0.01826   0.04730   0.06569  -2.46905
         Item               Value     Threshold  Converged?
 Maximum Force            0.013052     0.000450     NO 
 RMS     Force            0.001410     0.000300     NO 
 Maximum Displacement     0.272085     0.001800     NO 
 RMS     Displacement     0.061050     0.001200     NO 
 Predicted change in Energy=-2.399826D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384183   -2.648124    3.075848
      2          6           0       -3.148845   -3.464474    1.770937
      3          6           0       -1.951200   -2.961615    1.015795
      4          6           0       -1.852772   -2.003968    0.024693
      5          7           0       -0.623794   -3.284990    1.333838
      6          6           0        0.224788   -2.530055    0.577372
      7          7           0       -0.495337   -1.715492   -0.223756
      8          6           0       -2.046018    4.208499    2.700645
      9          6           0       -2.037531    4.545273    1.182128
     10          6           0       -1.075258    3.683219    0.412141
     11          6           0       -1.245373    2.400474   -0.071666
     12          7           0        0.267321    3.984855    0.144358
     13          6           0        0.862643    2.919870   -0.478521
     14          7           0       -0.037544    1.931391   -0.619608
     15          6           0        5.226578    0.279527    2.435486
     16          6           0        5.312643   -0.227293    0.982657
     17          6           0        3.992766   -0.269790    0.254010
     18          6           0        2.689850    0.065885    0.603360
     19          7           0        3.906254   -0.716283   -1.074553
     20          6           0        2.614076   -0.652582   -1.498962
     21          7           0        1.843061   -0.180208   -0.494296
     22          1           0       -4.278124   -3.018670    3.588508
     23          1           0       -3.536012   -1.585901    2.851688
     24          1           0       -2.540547   -2.738160    3.771962
     25          1           0       -4.030096   -3.367204    1.127416
     26          1           0       -3.046691   -4.533239    1.999967
     27          1           0       -2.654983   -1.495959   -0.479576
     28          1           0       -0.338385   -3.976084    2.019467
     29          1           0        1.297951   -2.577884    0.637740
     30          1           0       -2.315535    3.159060    2.867901
     31          1           0       -2.782901    4.835062    3.214795
     32          1           0       -1.069771    4.393862    3.165192
     33          1           0       -3.043548    4.370121    0.783151
     34          1           0       -1.823866    5.609603    1.022505
     35          1           0       -2.131284    1.793515    0.020894
     36          1           0        0.720648    4.868921    0.350451
     37          1           0        1.888625    2.897869   -0.805103
     38          1           0        4.844136    1.306545    2.484118
     39          1           0        4.584931   -0.362367    3.051846
     40          1           0        6.223873    0.277954    2.885756
     41          1           0        5.751373   -1.236053    0.976392
     42          1           0        6.005054    0.413090    0.416175
     43          1           0        2.320978    0.462556    1.534633
     44          1           0        4.690725   -1.037120   -1.633411
     45          1           0        2.280110   -0.943599   -2.482175
     46          8           0       -1.673740    0.152623   -2.012864
     47          1           0       -1.664992   -0.397583   -2.820022
     48          1           0       -2.478664    0.719685   -1.961277
     49         28           0       -0.005846    0.030265   -0.866226
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.557114   0.000000
     3  C    2.528940   1.502485   0.000000
     4  C    3.474147   2.619590   1.381687   0.000000
     5  N    3.325650   2.568881   1.402757   2.205734   0.000000
     6  C    4.391013   3.698532   2.261279   2.213250   1.364647
     7  N    4.483595   3.752179   2.282290   1.409814   2.214933
     8  C    6.996051   7.807375   7.366019   6.767038   7.748759
     9  C    7.559405   8.107883   7.509227   6.653296   7.958310
    10  C    7.246542   7.565422   6.729450   5.753150   7.043386
    11  C    6.322159   6.435528   5.516590   4.447171   5.889509
    12  N    8.119331   8.355146   7.344024   6.354142   7.420216
    13  C    7.853129   7.868415   6.688989   5.645431   6.632830
    14  N    6.769663   6.671601   5.502557   4.381464   5.600917
    15  C    9.117369   9.198200   8.002563   7.819429   6.938752
    16  C    9.266966   9.093817   7.761510   7.444290   6.686863
    17  C    8.248553   7.969296   6.569396   6.101662   5.618727
    18  C    7.097388   6.922213   5.556546   5.025392   4.768879
    19  N    8.608619   8.088498   6.612173   6.002738   5.737590
    20  C    7.803216   7.197932   5.700647   4.909226   5.043623
    21  N    6.794160   6.390368   4.940953   4.153869   4.366592
    22  H    1.095105   2.185767   3.469392   4.428626   4.302161
    23  H    1.096183   2.201581   2.788319   3.316621   3.697538
    24  H    1.097453   2.213969   2.827316   3.879960   3.149192
    25  H    2.175010   1.095530   2.121031   2.795559   3.413541
    26  H    2.196606   1.097792   2.153763   3.424085   2.805758
    27  H    3.807920   3.030472   2.208980   1.075129   3.258041
    28  H    3.486589   2.867437   2.153526   3.187747   1.014473
    29  H    5.279364   4.673775   3.293502   3.260715   2.162789
    30  H    5.908353   6.765275   6.405131   5.912262   6.836748
    31  H    7.508589   8.432137   8.143433   7.603566   8.610168
    32  H    7.413100   8.247420   7.713615   7.169940   7.906802
    33  H    7.391093   7.897322   7.416314   6.528569   8.047310
    34  H    8.651062   9.200794   8.572167   7.678732   8.980585
    35  H    5.534497   5.634229   4.861432   3.807684   5.457799
    36  H    8.987958   9.297109   8.300527   7.346101   8.322310
    37  H    8.580345   8.514194   7.238334   6.222107   7.008215
    38  H    9.148485   9.335898   8.157803   7.864912   7.232123
    39  H    8.290479   8.430605   7.322746   7.300859   6.214830
    40  H   10.045537  10.153641   8.990182   8.867076   7.873600
    41  H    9.479454   9.209292   7.893589   7.701847   6.705869
    42  H   10.227544  10.033183   8.663149   8.230484   7.645884
    43  H    6.678364   6.737683   5.499604   5.077780   4.770336
    44  H    9.485600   8.884847   7.405211   6.819198   6.488575
    45  H    8.116726   7.342842   5.849117   4.948685   5.336359
    46  O    6.055146   5.438426   4.352958   2.972302   4.911210
    47  H    6.540783   5.717040   4.622734   3.272329   5.164858
    48  H    6.126559   5.646747   4.763732   3.428425   5.507789
    49  Ni   5.841822   5.389460   4.034570   2.888421   4.026544
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350518   0.000000
     8  C    7.421116   6.786044   0.000000
     9  C    7.452791   6.599398   1.555436   0.000000
    10  C    6.349976   5.466877   2.540776   1.503991   0.000000
    11  C    5.185821   4.186509   3.405244   2.607619   1.381463
    12  N    6.529423   5.762908   3.454874   2.589088   1.401860
    13  C    5.587795   4.836899   4.497552   3.716275   2.265268
    14  N    4.626670   3.696759   4.499252   3.752144   2.282599
    15  C    6.030278   6.617551   8.270295   8.516735   7.442592
    16  C    5.599397   6.115783   8.762284   8.765971   7.511516
    17  C    4.405794   4.739344   7.906200   7.772433   6.429319
    18  C    3.579960   3.742037   6.632367   6.538197   5.224720
    19  N    4.424005   4.593068   8.598554   8.252585   6.810384
    20  C    3.680321   3.524822   7.936200   7.472843   6.005220
    21  N    3.047796   2.810408   6.677823   6.340312   4.925878
    22  H    5.438925   5.526401   7.615941   8.247676   8.078550
    23  H    4.495282   4.326760   5.984811   6.528719   6.306372
    24  H    4.230341   4.603748   7.046158   7.746526   7.393887
    25  H    4.371202   4.128964   7.987671   8.159694   7.677965
    26  H    4.091344   4.403868   8.826680   9.170968   8.597553
    27  H    3.237217   2.185797   6.559381   6.295950   5.487674
    28  H    2.118443   3.188567   8.388528   8.729362   7.860750
    29  H    1.075923   2.168358   7.841728   7.884235   6.699583
    30  H    6.638208   6.052497   1.096328   2.200160   2.800676
    31  H    8.381357   7.743793   1.095413   2.184328   3.478169
    32  H    7.504220   7.009932   1.096914   2.211793   2.843296
    33  H    7.637853   6.673974   2.167481   1.096327   2.117463
    34  H    8.405306   7.548190   2.197407   1.097238   2.154975
    35  H    4.955200   3.879343   3.608390   2.988215   2.199829
    36  H    7.419044   6.720329   3.689716   2.898962   2.152898
    37  H    5.843111   5.225355   5.430418   4.698694   3.298948
    38  H    6.300282   6.706360   7.479468   7.716339   6.706779
    39  H    5.461937   6.194324   8.061368   8.452088   7.441273
    40  H    7.014455   7.667508   9.158305   9.453209   8.425670
    41  H    5.690062   6.378997   9.665169   9.702221   8.433297
    42  H    6.488418   6.869895   9.189325   9.074403   7.799011
    43  H    3.777047   3.970826   5.870462   5.982428   4.813219
    44  H    5.202020   5.416877   9.575190   9.184760   7.727383
    45  H    4.012732   3.660516   8.492415   7.886499   6.406481
    46  O    4.184554   2.842427   6.229437   5.443868   4.324805
    47  H    4.434071   3.137765   7.199926   6.370857   5.239047
    48  H    4.930943   3.589240   5.838880   4.970988   4.047864
    49  Ni   2.948288   1.923547   5.860248   5.358059   4.015213
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.201175   0.000000
    13  C    2.208854   1.369883   0.000000
    14  N    1.406816   2.212081   1.344371   0.000000
    15  C    7.257436   6.600981   5.874247   6.306602   0.000000
    16  C    7.143132   6.625723   5.642887   5.987626   1.541099
    17  C    5.888503   5.656232   4.528598   4.674591   2.565712
    18  C    4.625142   4.630081   3.557300   3.523413   3.136450
    19  N    6.104033   6.068630   4.779166   4.771865   3.880112
    20  C    5.123834   5.451017   4.107461   3.805426   4.813925
    21  N    4.046845   4.498731   3.251454   2.830410   4.499241
    22  H    7.208438   9.031756   8.845026   7.758470  10.126546
    23  H    5.448322   7.268308   7.123232   6.054793   8.968614
    24  H    6.546488   8.138954   7.852491   6.881541   8.439244
    25  H    6.516026   8.572454   8.126822   6.860588  10.034725
    26  H    7.457398   9.326515   8.773519   7.596616   9.581199
    27  H    4.163602   6.242474   5.645639   4.314779   8.588884
    28  H    6.771703   8.201187   7.432133   6.477150   7.017985
    29  H    5.635229   6.661469   5.626796   4.868062   5.179845
    30  H    3.218968   3.843276   4.621317   4.342711   8.084687
    31  H    4.369443   4.410702   5.531595   5.538135   9.247269
    32  H    3.805480   3.328745   4.379900   4.631843   7.556735
    33  H    2.800653   3.393869   4.353548   4.117183   9.373268
    34  H    3.439531   2.789985   4.087185   4.406442   8.950698
    35  H    1.077871   3.251234   3.237545   2.193856   7.890535
    36  H    3.183810   1.014668   2.122771   3.185114   6.761162
    37  H    3.256881   2.170632   1.076930   2.163011   5.338451
    38  H    6.694089   5.796124   5.218461   5.818449   1.096992
    39  H    7.168128   6.781857   6.090321   6.333102   1.097105
    40  H    8.309096   7.532389   6.858635   7.363883   1.094232
    41  H    7.954697   7.617413   6.579373   6.789070   2.168259
    42  H    7.533683   6.764094   5.790407   6.315938   2.168289
    43  H    4.365156   4.307779   3.495415   3.515801   3.047547
    44  H    7.035152   6.924392   5.625456   5.674186   4.310060
    45  H    5.424243   5.936300   4.577143   4.135970   5.861834
    46  O    3.000765   4.807009   4.055257   2.789680   8.210865
    47  H    3.944448   5.632686   4.782997   3.593679   8.693249
    48  H    2.813662   4.757675   4.266581   3.037660   8.882343
    49  Ni   2.790277   4.090805   3.042106   1.917317   6.192067
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.508247   0.000000
    18  C    2.666246   1.390077   0.000000
    19  N    2.539519   1.404251   2.215134   0.000000
    20  C    3.690741   2.262792   2.222992   1.361582   0.000000
    21  N    3.771155   2.277986   1.407999   2.209263   1.351649
    22  H   10.323036   9.331819   8.184024   9.696864   8.887246
    23  H    9.145370   8.072334   6.822370   8.459251   7.590969
    24  H    8.703865   7.820039   6.727537   8.314922   7.661749
    25  H    9.857321   8.644254   7.564285   8.652266   7.642777
    26  H    9.458042   8.413044   7.484006   8.506778   7.703653
    27  H    8.199433   6.799573   5.672684   6.634133   5.432624
    28  H    6.860214   5.967606   5.245291   6.181927   5.669394
    29  H    4.664976   3.568833   2.987989   3.633283   3.162983
    30  H    8.556322   7.640949   6.304741   8.322974   7.609151
    31  H    9.805494   8.985289   7.714638   9.693335   9.025580
    32  H    8.176414   7.473547   6.279261   8.297581   7.796901
    33  H    9.539495   8.445027   7.171515   8.810353   7.902170
    34  H    9.219583   8.306085   7.161154   8.789128   8.078867
    35  H    7.773076   6.466495   5.154348   6.629552   5.550838
    36  H    6.888941   6.092816   5.197198   6.585835   6.123103
    37  H    4.968564   3.947555   3.262800   4.147954   3.689637
    38  H    2.196939   2.860602   3.117280   4.199476   4.967522
    39  H    2.197579   2.861314   3.125671   4.196789   4.967731
    40  H    2.169655   3.493415   4.212318   4.695095   5.755196
    41  H    1.100054   2.132651   3.347704   2.807312   4.038620
    42  H    1.100193   2.131180   3.338588   2.811177   4.037591
    43  H    3.119396   2.229618   1.077350   3.272707   3.245325
    44  H    2.808276   2.153672   3.197385   1.015211   2.116228
    45  H    4.659872   3.297562   3.272227   2.162733   1.078393
    46  O    7.610981   6.117715   5.088523   5.724662   4.392927
    47  H    7.948381   6.440204   5.558686   5.846966   4.485604
    48  H    8.382600   6.911292   5.806750   6.604200   5.294606
    49  Ni   5.636580   4.163395   3.070460   3.988140   2.780400
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.886384   0.000000
    23  H    6.488914   1.773827   0.000000
    24  H    6.630240   1.769609   1.779201   0.000000
    25  H    6.876108   2.497994   2.527899   3.099690   0.000000
    26  H    7.005705   2.516706   3.106713   2.572636   1.757290
    27  H    4.686556   4.637084   3.446973   4.430771   2.823989
    28  H    5.048404   4.347421   4.078037   3.074607   3.846455
    29  H    2.706935   6.324076   5.408585   4.958135   5.408410
    30  H    6.304681   6.521916   4.899437   5.970357   6.968582
    31  H    7.765939   8.003528   6.475167   7.597556   8.555104
    32  H    6.542060   8.088161   6.475970   7.307331   8.552789
    33  H    6.798258   7.999278   6.324205   7.727462   7.807560
    34  H    7.019184   9.330319   7.619228   8.818067   9.244541
    35  H    4.467261   6.363483   4.626781   5.896955   5.609180
    36  H    5.240907   9.883664   8.126504   8.955993   9.539759
    37  H    3.094064   9.609269   7.931141   8.504817   8.832725
    38  H    4.481946  10.155924   8.872893   8.517730  10.121095
    39  H    4.486219   9.268101   8.215036   7.545555   9.324762
    40  H    5.552133  11.029666   9.936321   9.311141  11.023739
    41  H    4.307278  10.516258   9.481279   8.878484  10.012080
    42  H    4.301529  11.295327  10.047867   9.706646  10.747126
    43  H    2.181308   7.738571   6.343118   6.235756   7.427586
    44  H    3.184506  10.565758   9.385973   9.187104   9.439501
    45  H    2.173808   9.174396   7.917697   8.097741   7.663009
    46  O    3.845089   6.943723   5.491302   6.524737   5.272851
    47  H    4.214580   7.400528   6.089426   7.049762   5.476735
    48  H    4.651789   6.929175   5.440436   6.695561   5.352534
    49  Ni   1.897652   6.884259   5.375589   5.966714   5.631340
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.940386   0.000000
    28  H    2.765090   4.214601   0.000000
    29  H    4.955299   4.247898   2.557681   0.000000
    30  H    7.775562   5.743695   7.452466   7.137467   0.000000
    31  H    9.450421   7.331204   9.221754   8.845696   1.774189
    32  H    9.217325   7.105435   8.479599   7.784559   1.779057
    33  H    8.986127   6.013015   8.860334   8.194177   2.518503
    34  H   10.262942   7.309994   9.751204   8.770903   3.106829
    35  H    6.691974   3.368289   6.363729   5.590106   3.162928
    36  H   10.262278   7.252277   9.063182   7.474671   4.298789
    37  H    9.351317   6.328986   7.758157   5.693379   5.588752
    38  H    9.828663   8.536644   7.414890   5.574345   7.405403
    39  H    8.760381   8.134638   6.193852   4.641192   7.749240
    40  H   10.482154   9.659519   7.868324   6.121609   9.012357
    41  H    9.451194   8.535468   6.758767   4.663493   9.379224
    42  H   10.435931   8.913085   7.878744   5.581383   9.098545
    43  H    7.347542   5.714281   5.196999   3.330957   5.526843
    44  H    9.235361   7.449919   6.875535   4.363828   9.325097
    45  H    7.832619   5.354498   6.026380   3.656417   8.159356
    46  O    6.320214   2.455938   5.923604   4.828283   5.768227
    47  H    6.499618   2.768429   6.163295   5.048649   6.739836
    48  H    6.603584   2.671255   6.517466   5.647271   5.412775
    49  Ni   6.187679   3.081685   4.948599   3.280890   5.391450
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769727   0.000000
    33  H    2.489378   3.093619   0.000000
    34  H    2.515114   2.576392   1.755344   0.000000
    35  H    4.458319   4.216067   2.837633   3.957305   0.000000
    36  H    4.525535   3.369577   3.821675   2.734011   4.207166
    37  H    6.460298   5.172364   5.386688   4.947347   4.249887
    38  H    8.435403   6.705944   8.631011   8.069379   7.413575
    39  H    9.018025   7.389873   9.259435   8.991960   7.677373
    40  H   10.099381   8.379501  10.346588   9.831801   8.961753
    41  H   10.709936   9.111246  10.431547  10.210259   8.498679
    42  H   10.228112   8.570694   9.882812   9.416124   8.262071
    43  H    6.927578   5.441606   6.679217   6.628281   4.887280
    44  H   10.669710   9.257726   9.741510   9.678467   7.568952
    45  H    9.564647   8.461852   8.199958   8.489397   5.763467
    46  O    7.105202   6.720503   5.242268   6.246170   2.652932
    47  H    8.065316   7.689930   6.133048   7.132780   3.617893
    48  H    6.619714   6.462603   4.601811   5.765676   2.280962
    49  Ni   6.888602   6.035333   5.548192   6.164538   2.900607
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.566032   0.000000
    38  H    5.852027   4.699610   0.000000
    39  H    7.042485   5.724969   1.781788   0.000000
    40  H    7.601990   6.267438   1.767198   1.767406   0.000000
    41  H    7.935408   5.931598   3.092106   2.536025   2.482165
    42  H    6.912576   4.960911   2.534241   3.092708   2.482936
    43  H    4.835225   3.404709   2.824918   2.847441   4.134271
    44  H    7.387730   4.901225   4.740289   4.734778   4.950034
    45  H    6.651397   4.209835   6.025067   6.022908   6.772011
    46  O    5.793256   4.656770   8.002318   8.067681   9.294325
    47  H    6.593879   5.248628   8.567771   8.575641   9.759428
    48  H    5.726765   5.015420   8.586579   8.729068   9.971109
    49  Ni   5.041893   3.437428   6.031253   6.048197   7.276546
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760076   0.000000
    43  H    3.868399   3.850430   0.000000
    44  H    2.824114   2.833968   4.230985   0.000000
    45  H    4.908857   4.910829   4.256018   2.557384   0.000000
    46  O    8.123815   8.058036   5.351501   6.485822   4.129756
    47  H    8.373665   8.364196   5.965804   6.497091   3.997012
    48  H    8.954793   8.815881   5.943406   7.388776   5.067917
    49  Ni   6.176113   6.158086   3.371218   4.877055   2.964000
                   46         47         48         49
    46  O    0.000000
    47  H    0.976886   0.000000
    48  H    0.985963   1.627204   0.000000
    49  Ni   2.027713   2.598680   2.790926   0.000000
 Stoichiometry    C15H26N6NiO(2+)
 Framework group  C1[X(C15H26N6NiO)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.484382   -1.978133    2.169282
      2          6           0       -4.265255   -2.802027    0.866291
      3          6           0       -2.899333   -2.563487    0.287656
      4          6           0       -2.467187   -1.633342   -0.638162
      5          7           0       -1.726852   -3.179121    0.750268
      6          6           0       -0.643565   -2.617368    0.139381
      7          7           0       -1.059037   -1.648643   -0.704927
      8          6           0       -1.648762    4.416512    2.281126
      9          6           0       -1.370395    4.771090    0.792446
     10          6           0       -0.527341    3.731459    0.106577
     11          6           0       -0.908402    2.527609   -0.453761
     12          7           0        0.871808    3.732642    0.019443
     13          6           0        1.296640    2.573855   -0.574955
     14          7           0        0.228949    1.812498   -0.871108
     15          6           0        4.565729   -1.022349    2.724614
     16          6           0        4.727003   -1.508624    1.271165
     17          6           0        3.535393   -1.243743    0.385325
     18          6           0        2.302762   -0.633917    0.587929
     19          7           0        3.526743   -1.635221   -0.963226
     20          6           0        2.345605   -1.278590   -1.539101
     21          7           0        1.572326   -0.665638   -0.615366
     22          1           0       -5.496273   -2.150562    2.550858
     23          1           0       -4.370986   -0.904730    1.978065
     24          1           0       -3.778107   -2.265966    2.958415
     25          1           0       -5.013160   -2.499771    0.125032
     26          1           0       -4.428760   -3.870878    1.055952
     27          1           0       -3.067277   -0.950770   -1.212522
     28          1           0       -1.690064   -3.928893    1.432649
     29          1           0        0.376351   -2.903192    0.328295
     30          1           0       -2.159598    3.450101    2.364975
     31          1           0       -2.291872    5.181300    2.729943
     32          1           0       -0.724238    4.372039    2.869767
     33          1           0       -2.329995    4.830908    0.265643
     34          1           0       -0.911336    5.764269    0.710026
     35          1           0       -1.909526    2.130702   -0.498722
     36          1           0        1.476061    4.490135    0.320496
     37          1           0        2.326697    2.330847   -0.774225
     38          1           0        4.413009    0.062838    2.773982
     39          1           0        3.725394   -1.517209    3.227197
     40          1           0        5.471774   -1.253473    3.292950
     41          1           0        4.932656   -2.589284    1.271539
     42          1           0        5.609651   -1.027423    0.824172
     43          1           0        1.911543   -0.182624    1.484570
     44          1           0        4.288232   -2.111684   -1.436271
     45          1           0        2.086647   -1.469996   -2.568293
     46          8           0       -1.560435    0.467167   -2.535592
     47          1           0       -1.567101   -0.056216   -3.360414
     48          1           0       -2.222355    1.197613   -2.556456
     49         28           0       -0.122232   -0.043383   -1.200477
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1970832      0.1821532      0.1237339
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       91 beta electrons
       nuclear repulsion energy      2231.5427299485 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13265 LenP2D=   52595.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.56D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Ni_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999487    0.003468   -0.002264    0.031763 Ang=   3.67 deg.
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1159.74440147     A.U. after   16 cycles
            NFock= 16  Conv=0.27D-08     -V/T= 2.0636
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13265 LenP2D=   52595.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000389593    0.000341082   -0.000437991
      3        6           0.000475565   -0.000775109    0.000596107
      4        6          -0.000773269    0.003412917    0.001062195
      5        7          -0.000034177    0.000026577   -0.001121505
      6        6          -0.000323269    0.000647298   -0.000406226
      7        7           0.002095197   -0.002473658   -0.001575947
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000663776   -0.000377647   -0.000186473
     10        6           0.000877199   -0.000680155    0.001531985
     11        6          -0.001485834   -0.000334696    0.001455423
     12        7          -0.000717939    0.000426663   -0.002433177
     13        6           0.000304438    0.000178491   -0.000790322
     14        7           0.001056168   -0.000448643    0.001362772
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000184187    0.000121218   -0.000137996
     17        6           0.000329539    0.000211610   -0.000107109
     18        6          -0.001901452    0.001215030    0.000909413
     19        7          -0.000016235   -0.000040267    0.000152534
     20        6           0.000232431   -0.000307127    0.000920670
     21        7           0.002749334   -0.001482618   -0.005469295
     22        1          -0.000032437    0.000030172   -0.000000293
     23        1          -0.000093943    0.000186914   -0.000042006
     24        1          -0.000081172    0.000023686   -0.000232023
     25        1          -0.000007949   -0.000705877   -0.000297161
     26        1           0.000325108    0.000377615    0.000626871
     27        1           0.000190816   -0.000417129   -0.000361503
     28        1           0.000041261   -0.000564321   -0.000227694
     29        1           0.000084545   -0.000081849    0.000006980
     30        1          -0.000059397   -0.000058783    0.000103660
     31        1           0.000027797   -0.000158220   -0.000150092
     32        1          -0.000001827   -0.000160704   -0.000199380
     33        1           0.000017403    0.000957493   -0.000692778
     34        1           0.000961193   -0.000145220    0.000823707
     35        1          -0.000175058   -0.000626376   -0.000927618
     36        1           0.000094339    0.000275630   -0.000256297
     37        1           0.000140415    0.000083058    0.000011394
     38        1           0.000013376    0.000055252   -0.000024179
     39        1           0.000018314   -0.000001616   -0.000096900
     40        1           0.000035978    0.000006012   -0.000034209
     41        1           0.000017380    0.000042153    0.000058195
     42        1           0.000050322   -0.000087396    0.000135842
     43        1           0.000213500   -0.000495335    0.000139252
     44        1           0.000030875    0.000059557   -0.000122769
     45        1           0.000072387   -0.000047217    0.000040281
     46        8          -0.002697380   -0.000582302    0.004869653
     47        1          -0.001373907    0.000145296   -0.000416820
     48        1           0.010721079   -0.001857255   -0.001665588
     49       28          -0.009214679    0.004036905    0.002867755
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.010721079 RMS     0.001580166

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.009907833 RMS     0.000978251
 Search for a local minimum.
 Step number   7 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    6    7
 DE= -3.26D-03 DEPred=-2.40D-03 R= 1.36D+00
 TightC=F SS=  1.41D+00  RLast= 4.42D-01 DXNew= 3.8847D+00 1.3246D+00
 Trust test= 1.36D+00 RLast= 4.42D-01 DXMaxT set to 2.31D+00
 ITU=  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00229   0.00230   0.00230   0.00358   0.00718
     Eigenvalues ---    0.00758   0.00875   0.01217   0.01278   0.01389
     Eigenvalues ---    0.01438   0.01500   0.01566   0.01768   0.01833
     Eigenvalues ---    0.01837   0.01858   0.01901   0.01922   0.01946
     Eigenvalues ---    0.02008   0.02058   0.02132   0.02158   0.02233
     Eigenvalues ---    0.02277   0.02282   0.02316   0.02455   0.03239
     Eigenvalues ---    0.03277   0.03385   0.03798   0.04050   0.04189
     Eigenvalues ---    0.05193   0.05282   0.05342   0.05343   0.05345
     Eigenvalues ---    0.05373   0.05569   0.05572   0.05572   0.06144
     Eigenvalues ---    0.07713   0.09097   0.09270   0.09412   0.09715
     Eigenvalues ---    0.11318   0.12024   0.12661   0.12813   0.12920
     Eigenvalues ---    0.13196   0.14416   0.15852   0.15951   0.15981
     Eigenvalues ---    0.15987   0.15998   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16002   0.16012
     Eigenvalues ---    0.16109   0.16509   0.16910   0.21266   0.22013
     Eigenvalues ---    0.22389   0.22405   0.22521   0.22700   0.22932
     Eigenvalues ---    0.23237   0.23520   0.23914   0.24378   0.24667
     Eigenvalues ---    0.24991   0.27358   0.27433   0.28021   0.31721
     Eigenvalues ---    0.32063   0.32122   0.33709   0.33718   0.33760
     Eigenvalues ---    0.33783   0.33842   0.33906   0.34021   0.34023
     Eigenvalues ---    0.34087   0.34097   0.34109   0.34205   0.34238
     Eigenvalues ---    0.34254   0.34390   0.35697   0.36097   0.36196
     Eigenvalues ---    0.36316   0.36345   0.36359   0.39057   0.39385
     Eigenvalues ---    0.40085   0.42690   0.42739   0.42998   0.45234
     Eigenvalues ---    0.45392   0.45423   0.45568   0.45581   0.45908
     Eigenvalues ---    0.49447   0.49721   0.49786   0.52999   0.54138
     Eigenvalues ---    0.54236   0.54787   0.559411000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-5.00955653D-03 EMin= 2.29446805D-03
 Quartic linear search produced a step of  1.76558.
 Iteration  1 RMS(Cart)=  0.12572499 RMS(Int)=  0.01887959
 Iteration  2 RMS(Cart)=  0.06282095 RMS(Int)=  0.00255524
 Iteration  3 RMS(Cart)=  0.00333439 RMS(Int)=  0.00140420
 New curvilinear step failed, DQL= 7.09D-05 SP=-2.68D-01.
 ITry= 1 IFail=1 DXMaxC= 8.91D-01 DCOld= 1.00D+10 DXMaxT= 2.31D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12384872 RMS(Int)=  0.01697404
 Iteration  2 RMS(Cart)=  0.05635459 RMS(Int)=  0.00217087
 Iteration  3 RMS(Cart)=  0.00268217 RMS(Int)=  0.00133652
 New curvilinear step failed, DQL= 4.81D-05 SP=-2.70D-01.
 ITry= 2 IFail=1 DXMaxC= 8.51D-01 DCOld= 1.00D+10 DXMaxT= 2.31D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12187409 RMS(Int)=  0.01510539
 Iteration  2 RMS(Cart)=  0.04956983 RMS(Int)=  0.00183572
 Iteration  3 RMS(Cart)=  0.00208869 RMS(Int)=  0.00127174
 New curvilinear step failed, DQL= 3.09D-05 SP=-2.72D-01.
 ITry= 3 IFail=1 DXMaxC= 8.11D-01 DCOld= 1.00D+10 DXMaxT= 2.31D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11988763 RMS(Int)=  0.01324057
 Iteration  2 RMS(Cart)=  0.04296650 RMS(Int)=  0.00156311
 Iteration  3 RMS(Cart)=  0.00157428 RMS(Int)=  0.00120984
 New curvilinear step failed, DQL= 1.91D-05 SP=-2.71D-01.
 ITry= 4 IFail=1 DXMaxC= 7.70D-01 DCOld= 1.00D+10 DXMaxT= 2.31D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11799407 RMS(Int)=  0.01141128
 Iteration  2 RMS(Cart)=  0.03639324 RMS(Int)=  0.00134956
 Iteration  3 RMS(Cart)=  0.00113726 RMS(Int)=  0.00115078
 New curvilinear step failed, DQL= 1.12D-05 SP=-2.67D-01.
 ITry= 5 IFail=1 DXMaxC= 7.30D-01 DCOld= 1.00D+10 DXMaxT= 2.31D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11619832 RMS(Int)=  0.00963586
 Iteration  2 RMS(Cart)=  0.02987173 RMS(Int)=  0.00119105
 Iteration  3 RMS(Cart)=  0.00077751 RMS(Int)=  0.00109455
 New curvilinear step failed, DQL= 6.26D-06 SP=-2.56D-01.
 ITry= 6 IFail=1 DXMaxC= 6.89D-01 DCOld= 1.00D+10 DXMaxT= 2.31D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11450526 RMS(Int)=  0.00794827
 Iteration  2 RMS(Cart)=  0.02344779 RMS(Int)=  0.00107910
 Iteration  3 RMS(Cart)=  0.00049471 RMS(Int)=  0.00104112
 New curvilinear step failed, DQL= 3.33D-06 SP=-2.33D-01.
 ITry= 7 IFail=1 DXMaxC= 6.48D-01 DCOld= 1.00D+10 DXMaxT= 2.31D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11283051 RMS(Int)=  0.00642092
 Iteration  2 RMS(Cart)=  0.01749518 RMS(Int)=  0.00100199
 Iteration  3 RMS(Cart)=  0.00029343 RMS(Int)=  0.00099049
 New curvilinear step failed, DQL= 1.71D-06 SP=-1.97D-01.
 ITry= 8 IFail=1 DXMaxC= 6.07D-01 DCOld= 1.00D+10 DXMaxT= 2.31D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11086278 RMS(Int)=  0.00517309
 Iteration  2 RMS(Cart)=  0.01323250 RMS(Int)=  0.00094606
 Iteration  3 RMS(Cart)=  0.00017436 RMS(Int)=  0.00094266
 New curvilinear step failed, DQL= 8.91D-07 SP=-1.76D-01.
 ITry= 9 IFail=1 DXMaxC= 5.66D-01 DCOld= 1.00D+10 DXMaxT= 2.31D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10887012 RMS(Int)=  0.00419983
 Iteration  2 RMS(Cart)=  0.00975721 RMS(Int)=  0.00089839
 Iteration  3 RMS(Cart)=  0.00009436 RMS(Int)=  0.00089763
 New curvilinear step failed, DQL= 4.02D-07 SP=-1.74D-01.
 ITry=10 IFail=1 DXMaxC= 5.25D-01 DCOld= 1.00D+10 DXMaxT= 2.31D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.03234867 RMS(Int)=  0.05556066 XScale=  5.00045930
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.03236241 RMS(Int)=  0.04174989 XScale=  2.50043089
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.03244794 RMS(Int)=  0.02810530 XScale=  1.66669944
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.03275805 RMS(Int)=  0.01485967 XScale=  1.24891864
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.03406402 RMS(Int)=  0.00445035 XScale=  0.99558052
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00681280 RMS(Int)=  0.01214399 XScale=  1.18868703
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00688403 RMS(Int)=  0.00942853 XScale=  1.13387797
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00698867 RMS(Int)=  0.00670852 XScale=  1.08378470
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00716554 RMS(Int)=  0.00399022 XScale=  1.03786213
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00760300 RMS(Int)=  0.00169247 XScale=  0.99594116
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00152060 RMS(Int)=  0.00338447 XScale=  1.02928883
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00153745 RMS(Int)=  0.00278218 XScale=  1.02093765
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00156055 RMS(Int)=  0.00219837 XScale=  1.01285952
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00159760 RMS(Int)=  0.00168084 XScale=  1.00517918
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00168883 RMS(Int)=  0.00139267 XScale=  0.99835671
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00033777 RMS(Int)=  0.00158634 XScale=  1.00381893
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.00034111 RMS(Int)=  0.00150463 XScale=  1.00251845
 RedQX1 iteration     4 Try  3 RMS(Cart)=  0.00034589 RMS(Int)=  0.00143947 XScale=  1.00130327
 RedQX1 iteration     4 Try  4 RMS(Cart)=  0.00035404 RMS(Int)=  0.00139556 XScale=  1.00022779
 RedQX1 iteration     4 Try  5 RMS(Cart)=  0.00037594 RMS(Int)=  0.00137914 XScale=  0.99946781
 RedQX1 iteration     4 Try  6 RMS(Cart)=  0.00009082 RMS(Int)=  0.00137796 XScale=  0.99985451
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00000432 RMS(Int)=  0.00137790 XScale=  0.99986481
 RedQX1 iteration     5 Try  2 RMS(Cart)=  0.00000435 RMS(Int)=  0.00137785 XScale=  0.99987421
 RedQX1 iteration     5 Try  3 RMS(Cart)=  0.00000440 RMS(Int)=  0.00137780 XScale=  0.99988233
 RedQX1 iteration     5 Try  4 RMS(Cart)=  0.00000449 RMS(Int)=  0.00137777 XScale=  0.99988839
 RedQX1 iteration     5 Try  5 RMS(Cart)=  0.00000477 RMS(Int)=  0.00137775 XScale=  0.99988993
 RedQX1 iteration     5 Try  6 RMS(Cart)=  0.00000128 RMS(Int)=  0.00137776 XScale=  0.99988469
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00000006 RMS(Int)=  0.00137776 XScale=  0.99988460
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00008738 RMS(Int)=  0.00010680 XScale=  5.06226090
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00008729 RMS(Int)=  0.00008159 XScale=  2.53263587
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00008718 RMS(Int)=  0.00005716 XScale=  1.68946620
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00008705 RMS(Int)=  0.00003513 XScale=  1.26790469
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00008697 RMS(Int)=  0.00002355 XScale=  1.01494974
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000497 RMS(Int)=  0.00002356 XScale=  1.01517180
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39518   0.00028   0.00000   0.00000   0.00000  -6.39518
    Y1       -5.00423   0.00008   0.00000   0.00000  -0.00002  -5.00424
    Z1        5.81251  -0.00032   0.00000   0.00000   0.00000   5.81251
    X8       -3.86641   0.00079   0.00000   0.00000  -0.00002  -3.86644
    Y8        7.95291  -0.00024   0.00000   0.00000   0.00003   7.95294
    Z8        5.10348  -0.00022   0.00000   0.00000   0.00000   5.10348
   X15        9.87680  -0.00012   0.00000   0.00000   0.00003   9.87683
   Y15        0.52823   0.00011   0.00000   0.00000  -0.00001   0.52822
   Z15        4.60240  -0.00020   0.00000   0.00000   0.00000   4.60240
    R1        2.94252   0.00020   0.00130   0.00052   0.00230   2.94482
    R2        2.06945   0.00002   0.00007   0.00018   0.00024   2.06969
    R3        2.07149   0.00020   0.00066   0.00033   0.00099   2.07247
    R4        2.07389  -0.00021  -0.00076  -0.00060  -0.00136   2.07252
    R5        2.83928   0.00036   0.00078   0.00145   0.00300   2.84229
    R6        2.07025   0.00012   0.00074   0.00033   0.00107   2.07133
    R7        2.07453  -0.00021  -0.00169  -0.00041  -0.00210   2.07243
    R8        2.61101   0.00042  -0.00235   0.00353   0.00017   2.61118
    R9        2.65083   0.00016   0.00245  -0.00098   0.00220   2.65303
   R10        2.66416   0.00003   0.00388  -0.00140   0.00240   2.66656
   R11        2.03170  -0.00017  -0.00091   0.00032  -0.00059   2.03111
   R12        2.57881  -0.00001  -0.00167   0.00079   0.00027   2.57908
   R13        1.91708   0.00024   0.00011   0.00080   0.00091   1.91798
   R14        2.55211  -0.00105  -0.00294  -0.00114  -0.00406   2.54805
   R15        2.03320   0.00009  -0.00102   0.00073  -0.00029   2.03291
   R16        3.63498  -0.00096   0.03398  -0.03875  -0.00493   3.63005
   R17        2.93935   0.00001   0.00201  -0.00110   0.00124   2.94058
   R18        2.07176   0.00009   0.00052   0.00003   0.00056   2.07232
   R19        2.07003  -0.00018  -0.00052  -0.00037  -0.00089   2.06914
   R20        2.07287  -0.00011  -0.00096  -0.00024  -0.00120   2.07167
   R21        2.84213   0.00045   0.00520  -0.00097   0.00308   2.84521
   R22        2.07176   0.00008   0.00077   0.00027   0.00105   2.07280
   R23        2.07348  -0.00007  -0.00102  -0.00004  -0.00105   2.07242
   R24        2.61059   0.00033   0.00058   0.00201   0.00143   2.61202
   R25        2.64913   0.00051  -0.00080   0.00170   0.00124   2.65037
   R26        2.65850   0.00101   0.01427  -0.00245   0.01056   2.66906
   R27        2.03688   0.00042  -0.00342   0.00467   0.00125   2.03813
   R28        2.58870  -0.00023   0.00112  -0.00203  -0.00075   2.58795
   R29        1.91744   0.00023   0.00051   0.00055   0.00106   1.91851
   R30        2.54049  -0.00019  -0.00326  -0.00004  -0.00355   2.53694
   R31        2.03510   0.00013   0.00061   0.00036   0.00097   2.03608
   R32        3.62320  -0.00083   0.03947  -0.04741  -0.00932   3.61388
   R33        2.91225   0.00001   0.00185  -0.00048   0.00156   2.91382
   R34        2.07301   0.00005  -0.00004   0.00018   0.00014   2.07315
   R35        2.07323  -0.00006  -0.00028  -0.00009  -0.00037   2.07286
   R36        2.06780   0.00002   0.00039  -0.00016   0.00023   2.06803
   R37        2.85017   0.00011   0.00200  -0.00240   0.00011   2.85028
   R38        2.07880  -0.00003  -0.00056   0.00031  -0.00025   2.07855
   R39        2.07906  -0.00009  -0.00072   0.00002  -0.00070   2.07836
   R40        2.62686   0.00031  -0.00416   0.00118  -0.00254   2.62433
   R41        2.65365   0.00016   0.00507  -0.00135   0.00371   2.65736
   R42        2.66073   0.00004  -0.00187  -0.00263  -0.00399   2.65675
   R43        2.03590  -0.00014  -0.00042  -0.00052  -0.00094   2.03496
   R44        2.57302   0.00012   0.00211   0.00176   0.00379   2.57681
   R45        1.91847   0.00007  -0.00066   0.00040  -0.00026   1.91821
   R46        2.55425  -0.00053   0.00221  -0.00221  -0.00005   2.55420
   R47        2.03787  -0.00005   0.00000  -0.00035  -0.00035   2.03752
   R48        3.58604   0.00115   0.06228  -0.02437   0.03837   3.62441
   R49        1.84605   0.00025  -0.00027  -0.00021  -0.00047   1.84557
   R50        1.86320  -0.00991  -0.01130  -0.01721  -0.02851   1.83469
   R51        3.83182  -0.00718  -0.08051  -0.05172  -0.13223   3.69959
    A1        1.91590   0.00005   0.00155   0.00017   0.00172   1.91762
    A2        1.93649   0.00001  -0.00161  -0.00004  -0.00166   1.93483
    A3        1.95236  -0.00014  -0.00074  -0.00187  -0.00261   1.94974
    A4        1.88657  -0.00004   0.00060  -0.00064  -0.00004   1.88652
    A5        1.87844   0.00007  -0.00017   0.00212   0.00195   1.88039
    A6        1.89197   0.00005   0.00045   0.00036   0.00081   1.89278
    A7        1.94572   0.00050  -0.00270   0.00489   0.00349   1.94921
    A8        1.90090  -0.00007   0.00005   0.00264   0.00187   1.90277
    A9        1.92798  -0.00024   0.00039  -0.00570  -0.00524   1.92274
   A10        1.89258  -0.00007  -0.00139   0.00384   0.00206   1.89464
   A11        1.93533  -0.00019   0.00434  -0.00538  -0.00148   1.93385
   A12        1.85860   0.00006  -0.00068  -0.00019  -0.00070   1.85790
   A13        2.27742  -0.00039  -0.00985   0.00047  -0.01130   2.26612
   A14        2.16903   0.00071   0.01136   0.00051   0.01414   2.18317
   A15        1.82865  -0.00030  -0.00197   0.00133  -0.00106   1.82758
   A16        1.91434  -0.00042  -0.00152  -0.00129  -0.00233   1.91201
   A17        2.22785   0.00033   0.00072   0.00401   0.00327   2.23112
   A18        2.14015   0.00012   0.00251  -0.00140  -0.00040   2.13975
   A19        1.91263   0.00033   0.00465  -0.00187   0.00263   1.91527
   A20        2.18524  -0.00019  -0.00064  -0.00029  -0.00133   2.18390
   A21        2.18531  -0.00014  -0.00377   0.00216  -0.00201   2.18330
   A22        1.90808  -0.00034  -0.00448   0.00188  -0.00328   1.90479
   A23        2.17068   0.00011  -0.00201   0.00019  -0.00179   2.16889
   A24        2.20427   0.00023   0.00655  -0.00151   0.00511   2.20938
   A25        1.86028   0.00074   0.00406   0.00092   0.00469   1.86497
   A26        2.08241  -0.00230  -0.03156  -0.01226  -0.04675   2.03567
   A27        2.22666   0.00153   0.00111   0.01093   0.01241   2.23906
   A28        1.93642   0.00014   0.00114   0.00025   0.00138   1.93781
   A29        1.91564  -0.00005   0.00197  -0.00132   0.00064   1.91629
   A30        1.95197  -0.00018  -0.00295  -0.00103  -0.00399   1.94798
   A31        1.88656  -0.00007  -0.00051  -0.00094  -0.00145   1.88511
   A32        1.89224  -0.00002  -0.00092   0.00002  -0.00090   1.89135
   A33        1.87891   0.00018   0.00132   0.00312   0.00445   1.88336
   A34        1.95973   0.00098   0.00781   0.00036   0.00531   1.96504
   A35        1.89198  -0.00026  -0.00023   0.00441   0.00460   1.89657
   A36        1.93169  -0.00025  -0.00393  -0.00366  -0.00653   1.92516
   A37        1.88517  -0.00006   0.00117   0.00669   0.00861   1.89378
   A38        1.93576  -0.00059  -0.00231  -0.00877  -0.01017   1.92559
   A39        1.85534   0.00015  -0.00291   0.00170  -0.00154   1.85380
   A40        2.25587   0.00033  -0.00098   0.00425   0.00069   2.25656
   A41        2.19842  -0.00022   0.00682  -0.00514   0.00173   2.20015
   A42        1.82433  -0.00006  -0.00356   0.00538   0.00179   1.82612
   A43        1.91802  -0.00066   0.00216  -0.00993  -0.00822   1.90980
   A44        2.20683   0.00118   0.00408   0.01461   0.01847   2.22529
   A45        2.15477  -0.00049  -0.00202  -0.00612  -0.00843   2.14634
   A46        1.91323   0.00052   0.00501  -0.00039   0.00418   1.91741
   A47        2.18530  -0.00018   0.00001   0.00063   0.00030   2.18560
   A48        2.18408  -0.00035  -0.00602   0.00067  -0.00566   2.17842
   A49        1.90535  -0.00044   0.00130  -0.00524  -0.00482   1.90053
   A50        2.17461   0.00012  -0.00228   0.00180  -0.00039   2.17423
   A51        2.20318   0.00032   0.00092   0.00333   0.00433   2.20752
   A52        1.86382   0.00064  -0.00412   0.01023   0.00687   1.87068
   A53        1.97677  -0.00128  -0.01591  -0.00625  -0.02472   1.95205
   A54        2.39130   0.00086   0.01050   0.01154   0.02315   2.41445
   A55        1.94890  -0.00001  -0.00096   0.00059  -0.00037   1.94853
   A56        1.94967  -0.00009  -0.00217   0.00014  -0.00203   1.94764
   A57        1.91405  -0.00004   0.00086  -0.00134  -0.00048   1.91357
   A58        1.89542   0.00006   0.00006   0.00030   0.00036   1.89578
   A59        1.87638   0.00002   0.00130  -0.00022   0.00109   1.87746
   A60        1.87656   0.00007   0.00111   0.00053   0.00164   1.87820
   A61        1.99965   0.00030   0.00346  -0.00614  -0.00174   1.99791
   A62        1.90627  -0.00015  -0.00469   0.00206  -0.00250   1.90377
   A63        1.90617  -0.00014   0.00045   0.00019  -0.00003   1.90614
   A64        1.89698  -0.00007  -0.00062   0.00110   0.00016   1.89714
   A65        1.89484   0.00002   0.00260   0.00253   0.00483   1.89968
   A66        1.85441   0.00002  -0.00150   0.00074  -0.00064   1.85377
   A67        2.33508   0.00012  -0.00406  -0.00317  -0.00650   2.32857
   A68        2.11758  -0.00004   0.00346   0.00335   0.00612   2.12370
   A69        1.83051  -0.00008   0.00070  -0.00016   0.00036   1.83088
   A70        1.90241  -0.00030  -0.00162   0.00110  -0.00060   1.90182
   A71        2.24858  -0.00012  -0.00432  -0.00095  -0.00546   2.24313
   A72        2.13213   0.00041   0.00650  -0.00024   0.00607   2.13820
   A73        1.91611   0.00010   0.00124  -0.00177  -0.00035   1.91576
   A74        2.18180   0.00001  -0.00063   0.00058  -0.00015   2.18165
   A75        2.18527  -0.00011  -0.00059   0.00119   0.00050   2.18577
   A76        1.90288  -0.00018  -0.00620   0.00177  -0.00430   1.89858
   A77        2.17180   0.00002   0.00191  -0.00055   0.00126   2.17306
   A78        2.20849   0.00016   0.00426  -0.00111   0.00305   2.21154
   A79        1.87285   0.00046   0.00588  -0.00084   0.00488   1.87773
   A80        2.37370  -0.00370  -0.01127  -0.02006  -0.03098   2.34272
   A81        2.03628   0.00324   0.00493   0.02091   0.02525   2.06153
   A82        1.95462   0.00017   0.01120   0.00321   0.00588   1.96051
   A83        2.01073   0.00276  -0.00110   0.01937   0.00977   2.02051
   A84        2.31398  -0.00308  -0.01665  -0.02900  -0.05414   2.25984
   A85        2.59200   0.00111   0.10096   0.03182   0.12986   2.72187
   A86        1.65270  -0.00004   0.00330  -0.00579  -0.00608   1.64663
   A87        1.60512   0.00015  -0.02617  -0.00882  -0.03582   1.56931
   A88        1.67184   0.00058  -0.00833   0.00987  -0.00570   1.66615
   A89        1.57010  -0.00008   0.00750  -0.00761   0.00737   1.57747
   A90        2.73619  -0.00201  -0.02722  -0.00112  -0.03010   2.70609
    D1        3.11372   0.00009   0.00333   0.01063   0.01376   3.12748
    D2        1.02612  -0.00009   0.00670   0.00113   0.00781   1.03393
    D3       -1.00934   0.00002   0.00727   0.00306   0.01054  -0.99880
    D4        1.02966   0.00010   0.00261   0.01134   0.01375   1.04341
    D5       -1.05794  -0.00007   0.00597   0.00184   0.00780  -1.05014
    D6       -3.09340   0.00003   0.00655   0.00377   0.01053  -3.08287
    D7       -1.08549   0.00012   0.00367   0.01220   0.01567  -1.06982
    D8        3.11010  -0.00005   0.00704   0.00270   0.00972   3.11982
    D9        1.07464   0.00006   0.00761   0.00463   0.01245   1.08709
   D10       -1.58600   0.00045   0.13109   0.05339   0.18515  -1.40085
   D11        1.39780   0.00069   0.12664   0.07590   0.20352   1.60132
   D12        0.50651   0.00062   0.12859   0.06213   0.19096   0.69747
   D13       -2.79287   0.00086   0.12415   0.08464   0.20933  -2.58354
   D14        2.54123   0.00054   0.12939   0.06114   0.19050   2.73172
   D15       -0.75816   0.00078   0.12494   0.08365   0.20887  -0.54929
   D16        2.97215   0.00048   0.01589   0.02807   0.04408   3.01622
   D17       -0.12568  -0.00025  -0.02009  -0.00582  -0.02616  -0.15184
   D18       -0.03475   0.00020   0.01858   0.00890   0.02723  -0.00752
   D19       -3.13257  -0.00053  -0.01740  -0.02499  -0.04302   3.10760
   D20       -2.99915  -0.00007  -0.01264  -0.00383  -0.01669  -3.01583
   D21        0.14510   0.00003   0.02258  -0.00269   0.01963   0.16473
   D22        0.01853   0.00009  -0.01709   0.01379  -0.00332   0.01521
   D23       -3.12041   0.00019   0.01813   0.01494   0.03300  -3.08742
   D24        0.03870  -0.00039  -0.01324  -0.02837  -0.04142  -0.00272
   D25       -2.64502  -0.00089   0.03619  -0.03131   0.00349  -2.64154
   D26        3.13914   0.00031   0.02052   0.00366   0.02455  -3.11950
   D27        0.45542  -0.00020   0.06995   0.00072   0.06945   0.52487
   D28        0.00516  -0.00035   0.00945  -0.03237  -0.02275  -0.01759
   D29        3.12849  -0.00011   0.01286  -0.00044   0.01170   3.14019
   D30       -3.13908  -0.00044  -0.02581  -0.03353  -0.05905   3.08505
   D31       -0.01575  -0.00021  -0.02240  -0.00159  -0.02460  -0.04035
   D32       -0.02635   0.00044   0.00222   0.03668   0.03869   0.01234
   D33        2.60734  -0.00037  -0.06322   0.03149  -0.03430   2.57304
   D34        3.13394   0.00020  -0.00115   0.00395   0.00333   3.13727
   D35       -0.51555  -0.00060  -0.06659  -0.00124  -0.06966  -0.58521
   D36        0.98136  -0.00076  -0.15240  -0.05818  -0.21154   0.76982
   D37        2.88611   0.00107  -0.10311  -0.02759  -0.12900   2.75711
   D38       -0.64419  -0.00100  -0.13922  -0.03309  -0.16983  -0.81402
   D39       -1.59625  -0.00080  -0.08943  -0.05681  -0.14750  -1.74375
   D40        0.30850   0.00103  -0.04014  -0.02622  -0.06496   0.24354
   D41        3.06138  -0.00104  -0.07625  -0.03172  -0.10579   2.95559
   D42       -1.02464  -0.00021  -0.00382  -0.01624  -0.01997  -1.04461
   D43        1.05656   0.00014   0.00224  -0.00483  -0.00286   1.05371
   D44        3.08495   0.00002  -0.00360  -0.00224  -0.00567   3.07928
   D45       -3.10849  -0.00019  -0.00516  -0.01438  -0.01946  -3.12795
   D46       -1.02729   0.00016   0.00089  -0.00297  -0.00234  -1.02962
   D47        1.00109   0.00005  -0.00494  -0.00038  -0.00515   0.99594
   D48        1.09054  -0.00027  -0.00624  -0.01675  -0.02290   1.06764
   D49       -3.11144   0.00008  -0.00018  -0.00534  -0.00578  -3.11722
   D50       -1.08306  -0.00003  -0.00602  -0.00275  -0.00860  -1.09165
   D51        1.43114  -0.00063  -0.17121  -0.08858  -0.26044   1.17070
   D52       -1.59166  -0.00134  -0.19862  -0.14706  -0.34583  -1.93749
   D53       -0.65404  -0.00086  -0.17639  -0.09864  -0.27519  -0.92923
   D54        2.60634  -0.00157  -0.20381  -0.15712  -0.36058   2.24577
   D55       -2.68070  -0.00068  -0.17231  -0.09977  -0.27273  -2.95343
   D56        0.57969  -0.00139  -0.19972  -0.15825  -0.35812   0.22157
   D57       -3.04166  -0.00029  -0.07277   0.01910  -0.05219  -3.09385
   D58        0.01120   0.00005  -0.02739   0.00086  -0.02604  -0.01484
   D59        0.00067   0.00028  -0.04924   0.06739   0.01916   0.01984
   D60        3.05353   0.00062  -0.00386   0.04915   0.04531   3.09884
   D61        3.05041   0.00029   0.06141  -0.01502   0.04515   3.09556
   D62       -0.12602   0.00022   0.00663   0.01269   0.01871  -0.10732
   D63        0.00377  -0.00030   0.03953  -0.06188  -0.02308  -0.01931
   D64        3.11052  -0.00037  -0.01525  -0.03417  -0.04952   3.06099
   D65       -0.00489  -0.00016   0.04162  -0.04929  -0.00870  -0.01359
   D66        2.85776   0.00061   0.01820  -0.00629   0.01037   2.86813
   D67       -3.06093  -0.00059  -0.00260  -0.03298  -0.03507  -3.09600
   D68       -0.19828   0.00018  -0.02602   0.01002  -0.01600  -0.21428
   D69       -0.00702   0.00022  -0.01517   0.03375   0.01858   0.01156
   D70        3.12578  -0.00004  -0.03754   0.02050  -0.01605   3.10973
   D71       -3.11381   0.00028   0.03955   0.00606   0.04475  -3.06905
   D72        0.01900   0.00003   0.01717  -0.00718   0.01011   0.02912
   D73        0.00719  -0.00004  -0.01573   0.00899  -0.00606   0.00113
   D74       -2.75432  -0.00053   0.02370  -0.04497  -0.01915  -2.77347
   D75       -3.12544   0.00022   0.00710   0.02252   0.02945  -3.09599
   D76        0.39624  -0.00026   0.04652  -0.03144   0.01635   0.41259
   D77       -0.64764  -0.00009   0.14311  -0.01600   0.12999  -0.51764
   D78       -2.54728  -0.00177   0.08925  -0.04278   0.04616  -2.50112
   D79        0.98778   0.00019   0.11750  -0.04202   0.07669   1.06446
   D80        2.09701   0.00073   0.10399   0.04304   0.14868   2.24569
   D81        0.19736  -0.00095   0.05013   0.01626   0.06485   0.26221
   D82       -2.55076   0.00101   0.07838   0.01702   0.09537  -2.45539
   D83       -1.06325  -0.00005  -0.00321  -0.00151  -0.00453  -1.06778
   D84        3.08752  -0.00005  -0.00126  -0.00021  -0.00164   3.08588
   D85        1.06630   0.00007   0.00290  -0.00235   0.00053   1.06683
   D86        1.06323  -0.00005  -0.00537  -0.00060  -0.00578   1.05745
   D87       -1.06918  -0.00004  -0.00342   0.00070  -0.00289  -1.07207
   D88       -3.09040   0.00008   0.00074  -0.00144  -0.00072  -3.09112
   D89       -3.14125  -0.00004  -0.00479  -0.00073  -0.00533   3.13661
   D90        1.00953  -0.00004  -0.00284   0.00057  -0.00244   1.00709
   D91       -1.01169   0.00009   0.00132  -0.00157  -0.00027  -1.01197
   D92        0.01369  -0.00002  -0.00440  -0.00618  -0.01113   0.00256
   D93       -3.13481   0.00009   0.00979  -0.00295   0.00591  -3.12890
   D94        2.15115  -0.00006  -0.00857  -0.00692  -0.01544   2.13570
   D95       -0.99736   0.00005   0.00562  -0.00368   0.00159  -0.99577
   D96       -2.12202  -0.00006  -0.00929  -0.00411  -0.01354  -2.13556
   D97        1.01266   0.00005   0.00490  -0.00088   0.00350   1.01616
   D98        3.13889   0.00000   0.02264  -0.01354   0.00788  -3.13642
   D99        0.00833  -0.00012  -0.00941  -0.00353  -0.01312  -0.00479
   D100       0.00340  -0.00010   0.01007  -0.01641  -0.00714  -0.00374
   D101      -3.12716  -0.00021  -0.02198  -0.00640  -0.02814   3.12789
   D102      -3.13780  -0.00008  -0.01245   0.00103  -0.01049   3.13490
   D103       0.00277  -0.00008  -0.00660  -0.00398  -0.01035  -0.00758
   D104      -0.00136   0.00000  -0.00190   0.00343   0.00228   0.00092
   D105       3.13920   0.00000   0.00396  -0.00158   0.00242  -3.14156
   D106      -0.00427   0.00016  -0.01475   0.02372   0.00955   0.00528
   D107      -3.11455   0.00008   0.01052   0.02282   0.03421  -3.08034
   D108       3.12717   0.00026   0.01455   0.01450   0.02895  -3.12707
   D109       0.01689   0.00019   0.03982   0.01360   0.05361   0.07050
   D110      -0.00128   0.00010  -0.00735   0.01140   0.00364   0.00236
   D111      -3.13673  -0.00003   0.00760  -0.00639   0.00046  -3.13627
   D112       3.14135   0.00010  -0.01322   0.01641   0.00350  -3.13834
   D113       0.00590  -0.00003   0.00174  -0.00138   0.00032   0.00622
   D114       0.00337  -0.00016   0.01342  -0.02133  -0.00801  -0.00464
   D115       3.12062  -0.00023  -0.00641  -0.02140  -0.02914   3.09148
   D116       3.13866  -0.00003  -0.00192  -0.00307  -0.00476   3.13390
   D117      -0.02727  -0.00010  -0.02175  -0.00313  -0.02588  -0.05316
   D118      -1.55987  -0.00092  -0.12264  -0.03547  -0.15678  -1.71665
   D119       1.06273   0.00045  -0.01756  -0.00031  -0.02150   1.04122
   D120       2.87020   0.00032  -0.03706   0.00290  -0.03489   2.83531
   D121       1.61518  -0.00095  -0.09562  -0.03607  -0.12973   1.48545
   D122      -2.04541   0.00042   0.00945  -0.00091   0.00554  -2.03987
   D123      -0.23794   0.00028  -0.01005   0.00230  -0.00785  -0.24578
   D124      -1.29351   0.00091   0.04783   0.03266   0.07918  -1.21433
   D125       2.39675  -0.00021  -0.05239   0.00176  -0.04979   2.34696
   D126       0.56899  -0.00031  -0.03136  -0.00498  -0.03522   0.53377
   D127       1.95164   0.00283   0.19517   0.11792   0.31135   2.26299
   D128      -0.64128   0.00171   0.09495   0.08702   0.18238  -0.45891
   D129      -2.46905   0.00161   0.11598   0.08028   0.19695  -2.27210
         Item               Value     Threshold  Converged?
 Maximum Force            0.009908     0.000450     NO 
 RMS     Force            0.000993     0.000300     NO 
 Maximum Displacement     0.894242     0.001800     NO 
 RMS     Displacement     0.162326     0.001200     NO 
 Predicted change in Energy=-4.468772D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384186   -2.648132    3.075849
      2          6           0       -3.158512   -3.498530    1.789656
      3          6           0       -1.987756   -2.996539    0.989924
      4          6           0       -1.907661   -1.935588    0.108293
      5          7           0       -0.666042   -3.451173    1.121730
      6          6           0        0.165085   -2.677733    0.364321
      7          7           0       -0.564386   -1.743873   -0.279016
      8          6           0       -2.046030    4.208514    2.700645
      9          6           0       -1.776846    4.692961    1.246593
     10          6           0       -0.882827    3.754481    0.480515
     11          6           0       -1.128796    2.462163    0.056317
     12          7           0        0.432408    4.017551    0.070632
     13          6           0        0.955571    2.914750   -0.550350
     14          7           0        0.025516    1.946898   -0.573726
     15          6           0        5.226592    0.279521    2.435485
     16          6           0        5.295918   -0.291631    1.004921
     17          6           0        3.970734   -0.338971    0.286151
     18          6           0        2.679350    0.029566    0.639831
     19          7           0        3.857047   -0.845996   -1.020540
     20          6           0        2.557523   -0.781911   -1.428582
     21          7           0        1.815015   -0.246803   -0.433981
     22          1           0       -4.250360   -3.029490    3.627069
     23          1           0       -3.577439   -1.599008    2.821382
     24          1           0       -2.517196   -2.688608    3.746305
     25          1           0       -4.056889   -3.445190    1.163952
     26          1           0       -3.025911   -4.554773    2.053246
     27          1           0       -2.712164   -1.334477   -0.274678
     28          1           0       -0.377057   -4.255984    1.668445
     29          1           0        1.229095   -2.820316    0.294816
     30          1           0       -2.530711    3.224820    2.704292
     31          1           0       -2.709831    4.914846    3.209919
     32          1           0       -1.118706    4.138841    3.281202
     33          1           0       -2.735398    4.769165    0.718844
     34          1           0       -1.350653    5.703405    1.254896
     35          1           0       -2.021957    1.878362    0.213379
     36          1           0        0.908410    4.909132    0.166544
     37          1           0        1.941272    2.866562   -0.982737
     38          1           0        4.868500    1.316486    2.440232
     39          1           0        4.570795   -0.320423    3.078300
     40          1           0        6.225243    0.272819    2.882997
     41          1           0        5.712546   -1.308853    1.043732
     42          1           0        6.001475    0.306697    0.410110
     43          1           0        2.332778    0.451802    1.567849
     44          1           0        4.627988   -1.204501   -1.575067
     45          1           0        2.202580   -1.112950   -2.391371
     46          8           0       -1.658784    0.204829   -1.865339
     47          1           0       -1.670628   -0.338850   -2.676565
     48          1           0       -2.330758    0.905403   -1.880985
     49         28           0       -0.052887    0.044939   -0.757064
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.558331   0.000000
     3  C    2.534262   1.504073   0.000000
     4  C    3.390314   2.614268   1.381775   0.000000
     5  N    3.442639   2.580848   1.403921   2.205826   0.000000
     6  C    4.466607   3.708313   2.264452   2.216439   1.364790
     7  N    4.474827   3.753361   2.281527   1.411082   2.210723
     8  C    6.996073   7.840029   7.405589   6.670039   7.941546
     9  C    7.734428   8.324930   7.696673   6.726850   8.220487
    10  C    7.347517   7.713544   6.859784   5.793593   7.237376
    11  C    6.349761   6.531009   5.604182   4.466492   6.026341
    12  N    8.247973   8.505365   7.476614   6.396657   7.621893
    13  C    7.932746   7.970663   6.780778   5.670775   6.778677
    14  N    6.786734   6.736193   5.561999   4.390447   5.700175
    15  C    9.117385   9.219585   8.054132   7.824328   7.096983
    16  C    9.229628   9.076200   7.769727   7.442989   6.748431
    17  C    8.198139   7.941630   6.562131   6.093960   5.646564
    18  C    7.061920   6.917383   5.573307   5.018469   4.851744
    19  N    8.512552   8.009445   6.544351   5.974390   5.642216
    20  C    7.686129   7.100009   5.604757   4.861154   4.901063
    21  N    6.716917   6.344625   4.904041   4.123636   4.340953
    22  H    1.095233   2.188199   3.474909   4.366536   4.393390
    23  H    1.096705   2.201850   2.799004   3.203482   3.846501
    24  H    1.096732   2.212631   2.823609   3.764797   3.301011
    25  H    2.177884   1.096098   2.124355   2.830635   3.391115
    26  H    2.193024   1.096682   2.153257   3.448688   2.766701
    27  H    3.661056   3.023876   2.210527   1.074815   3.258369
    28  H    3.689010   2.885294   2.154286   3.187641   1.014953
    29  H    5.389448   4.684616   3.295810   3.264472   2.161785
    30  H    5.946263   6.814260   6.476045   5.810096   7.109879
    31  H    7.594167   8.544201   8.248623   7.562540   8.861597
    32  H    7.158042   8.044560   7.544458   6.898441   7.904210
    33  H    7.809782   8.347482   7.806319   6.783188   8.486372
    34  H    8.786313   9.393079   8.727264   7.744623   9.181108
    35  H    5.526170   5.717288   4.936482   3.817110   5.573828
    36  H    9.165298   9.479617   8.459632   7.401612   8.560724
    37  H    8.674357   8.614428   7.328343   6.250223   7.151269
    38  H    9.177638   9.382993   8.228841   7.869580   7.422950
    39  H    8.288544   8.455954   7.384952   7.307537   6.407358
    40  H   10.045411  10.172184   9.040232   8.872439   8.028698
    41  H    9.416671   9.167702   7.883263   7.702947   6.729190
    42  H   10.194499  10.014403   8.664604   8.226383   7.686597
    43  H    6.675877   6.768204   5.558063   5.080478   4.942182
    44  H    9.376034   8.787123   7.318378   6.788439   6.351929
    45  H    7.966130   7.205088   5.704382   4.880485   5.102760
    46  O    5.960850   5.415076   4.302267   2.922080   4.824362
    47  H    6.431122   5.669613   4.539496   3.218881   5.012264
    48  H    6.189307   5.792531   4.856431   3.493920   5.546831
    49  Ni   5.748165   5.356012   4.005779   2.848072   4.016046
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.348371   0.000000
     8  C    7.600515   6.819425   0.000000
     9  C    7.673111   6.725354   1.556090   0.000000
    10  C    6.518051   5.559693   2.547187   1.505620   0.000000
    11  C    5.309192   4.256965   3.299019   2.610208   1.382219
    12  N    6.707052   5.857462   3.618852   2.592271   1.402517
    13  C    5.721657   4.907816   4.610032   3.722518   2.268818
    14  N    4.720870   3.749217   4.486392   3.755388   2.281199
    15  C    6.217228   6.708060   8.270329   8.363019   7.295359
    16  C    5.694673   6.172573   8.776729   8.656128   7.404249
    17  C    4.467537   4.781263   7.919018   7.699186   6.352257
    18  C    3.704983   3.809355   6.636247   6.478665   5.156499
    19  N    4.347837   4.572211   8.616357   8.219532   6.773771
    20  C    3.540113   3.463118   7.946543   7.477803   6.004957
    21  N    3.044499   2.815454   6.677080   6.334593   4.911713
    22  H    5.501401   5.522383   7.622731   8.451105   8.201422
    23  H    4.605137   4.325731   6.007254   6.731342   6.434317
    24  H    4.316546   4.572658   6.991831   7.828425   7.406075
    25  H    4.365027   4.144178   8.061276   8.451919   7.897912
    26  H    4.069177   4.404511   8.841634   9.366506   8.724104
    27  H    3.239014   2.186453   6.326218   6.286422   5.460246
    28  H    2.117908   3.184085   8.688994   9.067579   8.113847
    29  H    1.075769   2.169006   8.119046   8.148061   6.908159
    30  H    6.898037   6.120006   1.096623   2.201962   2.818021
    31  H    8.602896   7.817554   1.094942   2.185027   3.483394
    32  H    7.524758   6.898460   1.096280   2.209034   2.836761
    33  H    7.999673   6.937484   2.171887   1.096880   2.125654
    34  H    8.563531   7.644152   2.192815   1.096680   2.148682
    35  H    5.056079   3.935424   3.408324   3.008251   2.211063
    36  H    7.625757   6.828626   3.954901   2.902384   2.154142
    37  H    5.975668   5.294304   5.591665   4.704259   3.302279
    38  H    6.510400   6.802673   7.499491   7.548906   6.546913
    39  H    5.686201   6.298243   8.027221   8.293475   7.286654
    40  H    7.195485   7.756574   9.161708   9.287029   8.271550
    41  H    5.754108   6.429524   9.663446   9.599683   8.333877
    42  H    6.555332   6.913050   9.232175   8.968908   7.699726
    43  H    3.992663   4.077433   5.879632   5.914360   4.736042
    44  H    5.084205   5.378793   9.598175   9.152253   7.693244
    45  H    3.767462   3.537825   8.502781   7.923334   6.438893
    46  O    4.075174   2.740724   6.085036   5.462727   4.324948
    47  H    4.252905   2.991003   7.052222   6.381346   5.229068
    48  H    4.910142   3.564413   5.655346   4.943092   3.973718
    49  Ni   2.952618   1.920939   5.767471   5.347036   3.997638
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.203814   0.000000
    13  C    2.217536   1.369485   0.000000
    14  N    1.412406   2.206437   1.342493   0.000000
    15  C    7.128487   6.523006   5.839629   6.235920   0.000000
    16  C    7.054089   6.564729   5.615902   5.939720   1.541925
    17  C    5.822747   5.616536   4.514160   4.639971   2.565025
    18  C    4.556314   4.612674   3.565422   3.491664   3.126547
    19  N    6.079653   6.047554   4.773139   4.762408   3.884141
    20  C    5.130096   5.458808   4.123450   3.819454   4.814725
    21  N    4.030498   4.511203   3.278354   2.834459   4.488843
    22  H    7.256216   9.178090   8.937926   7.790650  10.108513
    23  H    5.489494   7.429080   7.231235   6.089457   9.010481
    24  H    6.486455   8.196543   7.868861   6.827589   8.396088
    25  H    6.685612   8.777337   8.277223   6.982848  10.083317
    26  H    7.538180   9.453860   8.855771   7.647477   9.571850
    27  H    4.126874   6.217056   5.619983   4.283893   8.542472
    28  H    6.949645   8.465200   7.623540   6.607960   7.249830
    29  H    5.789743   6.887772   5.803456   4.992925   5.492853
    30  H    3.091728   4.042853   4.779435   4.348883   8.301976
    31  H    4.296572   4.531437   5.619179   5.532342   9.223493
    32  H    3.634725   3.567691   4.525683   4.579774   7.474785
    33  H    2.888316   3.319653   4.321221   4.154344   9.300379
    34  H    3.462869   2.724682   4.044030   4.398755   8.606537
    35  H    1.078530   3.258898   3.243925   2.194625   7.748259
    36  H    3.185909   1.015231   2.119840   3.178418   6.725184
    37  H    3.266266   2.170492   1.077446   2.164069   5.400959
    38  H    6.554631   5.708736   5.177745   5.738977   1.097064
    39  H    7.025703   6.707484   6.058324   6.256006   1.096911
    40  H    8.177116   7.449117   6.821812   7.293017   1.094356
    41  H    7.873977   7.562894   6.558104   6.749696   2.167038
    42  H    7.457343   6.700761   5.760692   6.274574   2.168716
    43  H    4.278875   4.309018   3.528396   3.484984   3.025993
    44  H    7.017578   6.897902   5.612925   5.667164   4.318006
    45  H    5.465407   5.959615   4.600734   4.172062   5.863630
    46  O    3.011512   4.760034   3.988448   2.745894   8.118564
    47  H    3.950684   5.563101   4.690802   3.538853   8.607386
    48  H    2.760680   4.596669   4.075294   2.888886   8.725663
    49  Ni   2.768058   4.086838   3.048858   1.912383   6.174164
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.508305   0.000000
    18  C    2.661369   1.388734   0.000000
    19  N    2.545616   1.406215   2.215945   0.000000
    20  C    3.696095   2.265760   2.225234   1.363587   0.000000
    21  N    3.766847   2.274689   1.405890   2.207483   1.351624
    22  H   10.271463   9.272918   8.142621   9.596768   8.772598
    23  H    9.151242   8.061638   6.823403   8.402320   7.507835
    24  H    8.620060   7.719242   6.636470   8.170007   7.494512
    25  H    9.871434   8.652275   7.597733   8.611515   7.587142
    26  H    9.408836   8.357551   7.454120   8.401089   7.585008
    27  H    8.176446   6.779873   5.636077   6.629439   5.422769
    28  H    6.952625   6.013070   5.363357   6.065170   5.502046
    29  H    4.841233   3.697801   3.216224   3.540371   2.981596
    30  H    8.746965   7.798512   6.451076   8.440934   7.682751
    31  H    9.801094   8.987823   7.714570   9.706080   9.039565
    32  H    8.121449   7.411041   6.187747   8.252982   7.740188
    33  H    9.497132   8.441118   7.196495   8.832657   7.964979
    34  H    8.954320   8.109620   6.986536   8.671356   8.033319
    35  H    7.673767   6.390165   5.069733   6.596012   5.544792
    36  H    6.855730   6.077394   5.212523   6.574583   6.136120
    37  H    5.017829   4.000529   3.350527   4.177884   3.726915
    38  H    2.197463   2.861221   3.112874   4.204320   4.971077
    39  H    2.196710   2.855961   3.105832   4.193585   4.957643
    40  H    2.170119   3.492951   4.202895   4.700819   5.757980
    41  H    1.099921   2.132724   3.339877   2.813953   4.042793
    42  H    1.099822   2.134517   3.341570   2.823833   4.052982
    43  H    3.106409   2.225077   1.076853   3.272221   3.248253
    44  H    2.817055   2.155286   3.197794   1.015074   2.118223
    45  H    4.666701   3.300687   3.274269   2.165111   1.078209
    46  O    7.540076   6.051124   5.012584   5.678232   4.352201
    47  H    7.879615   6.372021   5.482383   5.792651   4.430691
    48  H    8.241816   6.778919   5.676512   6.488197   5.191049
    49  Ni   5.641594   4.174352   3.068660   4.018803   2.819372
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.811802   0.000000
    23  H    6.442392   1.774326   0.000000
    24  H    6.496558   1.770388   1.779558   0.000000
    25  H    6.874760   2.505431   2.526922   3.100261   0.000000
    26  H    6.941143   2.510514   3.103347   2.570566   1.756398
    27  H    4.658730   4.523576   3.225564   4.247350   2.886702
    28  H    5.029802   4.510318   4.316391   3.369624   3.801718
    29  H    2.738141   6.416548   5.565780   5.095569   5.393282
    30  H    6.386412   6.551725   4.937476   6.004549   7.013623
    31  H    7.771413   8.103068   6.582856   7.624784   8.711530
    32  H    6.453152   7.830187   6.259370   6.984708   8.404355
    33  H    6.869876   8.460018   6.758944   8.051802   8.331872
    34  H    6.948290   9.502576   7.793439   8.831412   9.540900
    35  H    4.433707   6.380131   4.616633   5.795174   5.777954
    36  H    5.269368  10.080171   8.338279   9.070564   9.769530
    37  H    3.163876   9.713395   8.054118   8.549953   8.967967
    38  H    4.475349  10.171022   8.943113   8.502654  10.196324
    39  H    4.464960   9.244077   8.251940   7.502943   9.373678
    40  H    5.542785  11.008957   9.979986   9.270685  11.068015
    41  H    4.301434  10.435215   9.462983   8.771333  10.001012
    42  H    4.306425  11.250737  10.059898   9.626516  10.761767
    43  H    2.182533   7.726414   6.380269   6.174957   7.495166
    44  H    3.183093  10.450735   9.317373   9.031790   9.378166
    45  H    2.175268   9.029683   7.798568   7.901269   7.567074
    46  O    3.784182   6.880670   5.375911   6.371766   5.315087
    47  H    4.145764   7.323275   5.954104   6.891393   5.485723
    48  H    4.539695   7.036115   5.471612   6.679676   5.583801
    49  Ni   1.917956   6.803786   5.284913   5.815963   5.648303
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.985972   0.000000
    28  H    2.693284   4.214695   0.000000
    29  H    4.919908   4.250361   2.554941   0.000000
    30  H    7.822477   5.449255   7.853256   7.515676   0.000000
    31  H    9.545233   7.155170   9.587601   9.156730   1.773113
    32  H    8.984666   6.718675   8.580449   7.928464   1.778205
    33  H    9.423420   6.184018   9.376397   8.573053   2.523668
    34  H   10.424685   7.329740  10.015405   8.957158   3.104298
    35  H    6.765964   3.322187   6.515605   5.714329   2.876878
    36  H   10.421326   7.230899   9.375899   7.737161   4.593977
    37  H    9.432196   6.309085   7.945695   5.871960   5.806993
    38  H    9.845972   8.477311   7.691810   5.912800   7.645900
    39  H    8.757306   8.081600   6.477466   5.016394   7.946070
    40  H   10.467950   9.614133   8.097873   6.420877   9.241914
    41  H    9.376339   8.527285   6.794049   4.790274   9.553163
    42  H   10.384002   8.893250   7.942741   5.706760   9.304671
    43  H    7.349622   5.660136   5.432915   3.680419   5.712675
    44  H    9.108850   7.455585   6.699432   4.202356   9.443451
    45  H    7.677101   5.355761   5.745893   3.328419   8.196711
    46  O    6.314915   2.451383   5.833464   4.707188   5.546362
    47  H    6.479345   2.800917   5.991358   4.836856   6.511000
    48  H    6.765718   2.782581   6.561655   5.593537   5.142416
    49  Ni   6.155815   3.034343   4.948344   3.310531   5.313402
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.771707   0.000000
    33  H    2.495462   3.094620   0.000000
    34  H    2.508247   2.570521   1.754330   0.000000
    35  H    4.321186   3.916268   3.020138   4.020741   0.000000
    36  H    4.727983   3.795213   3.688083   2.630351   4.216018
    37  H    6.588369   5.400309   5.327900   4.887889   4.256104
    38  H    8.424472   6.672298   8.526631   7.702464   7.263124
    39  H    8.968439   7.231641   9.211482   8.641462   7.517101
    40  H   10.074266   8.308928  10.256401   9.462356   8.815948
    41  H   10.694074   9.019403  10.412281   9.955156   8.406566
    42  H   10.245039   8.580529   9.815390   9.159253   8.178282
    43  H    6.931311   5.333159   6.711694   6.422223   4.778429
    44  H   10.685789   9.228171   9.755315   9.564100   7.544823
    45  H    9.583348   8.413698   8.285912   8.507845   5.794772
    46  O    7.003371   6.500385   5.354462   6.329704   2.693265
    47  H    7.958138   7.473240   6.225300   7.215790   3.659405
    48  H    6.491273   6.210665   4.674559   5.815082   2.329886
    49  Ni   6.819993   5.848384   5.629608   6.144137   2.860147
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.561201   0.000000
    38  H    5.810256   4.763204   0.000000
    39  H    7.017096   5.793383   1.781918   0.000000
    40  H    7.559314   6.326437   1.768059   1.768411   0.000000
    41  H    7.906486   5.980232   3.091121   2.533782   2.479403
    42  H    6.868846   4.997817   2.534699   3.091822   2.483222
    43  H    4.884698   3.534096   2.817555   2.808294   4.112534
    44  H    7.365120   4.913537   4.747193   4.736949   4.960648
    45  H    6.669579   4.229544   6.029401   6.012806   6.776513
    46  O    5.731449   4.563356   7.898048   7.970139   9.203760
    47  H    6.502002   5.117572   8.466519   8.489651   9.676138
    48  H    5.542060   4.785733   8.406618   8.586536   9.813299
    49  Ni   5.043563   3.462536   6.004964   6.018467   7.260640
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759250   0.000000
    43  H    3.846743   3.849773   0.000000
    44  H    2.836417   2.848001   4.229568   0.000000
    45  H    4.915096   4.929026   4.259204   2.560730   0.000000
    46  O    8.067864   7.991722   5.270706   6.449339   4.113804
    47  H    8.324228   8.294905   5.887906   6.452535   3.960089
    48  H    8.840342   8.662198   5.817970   7.278010   4.988526
    49  Ni   6.189979   6.171395   3.355914   4.913331   3.016421
                   46         47         48         49
    46  O    0.000000
    47  H    0.976635   0.000000
    48  H    0.970875   1.617680   0.000000
    49  Ni   1.957739   2.539461   2.681845   0.000000
 Stoichiometry    C15H26N6NiO(2+)
 Framework group  C1[X(C15H26N6NiO)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.792147   -0.887818    2.204099
      2          6           0       -4.796277   -1.788350    0.932320
      3          6           0       -3.435399   -1.856781    0.295478
      4          6           0       -2.802962   -0.956493   -0.540469
      5          7           0       -2.461481   -2.828511    0.575152
      6          6           0       -1.294115   -2.505389   -0.053737
      7          7           0       -1.470345   -1.367624   -0.755546
      8          6           0       -0.618973    4.727268    2.182484
      9          6           0        0.006472    5.009932    0.785941
     10          6           0        0.500074    3.758737    0.109361
     11          6           0       -0.220510    2.684072   -0.376832
     12          7           0        1.840798    3.423448   -0.129585
     13          6           0        1.914254    2.186141   -0.711963
     14          7           0        0.670462    1.707970   -0.875115
     15          6           0        4.251092   -1.937059    2.699736
     16          6           0        4.243761   -2.522429    1.273264
     17          6           0        3.123936   -2.019128    0.397099
     18          6           0        2.081199   -1.124740    0.600449
     19          7           0        2.964917   -2.464956   -0.927058
     20          6           0        1.877769   -1.863316   -1.488759
     21          7           0        1.319755   -1.035073   -0.577978
     22          1           0       -5.798301   -0.847313    2.634852
     23          1           0       -4.486164    0.135868    1.956704
     24          1           0       -4.114448   -1.276135    2.974006
     25          1           0       -5.502060   -1.373764    0.203334
     26          1           0       -5.160753   -2.792313    1.181170
     27          1           0       -3.220294   -0.080217   -1.002205
     28          1           0       -2.612994   -3.664191    1.130860
     29          1           0       -0.393249   -3.090597    0.003278
     30          1           0       -1.473802    4.045316    2.100072
     31          1           0       -0.974141    5.663226    2.626034
     32          1           0        0.111276    4.284310    2.869764
     33          1           0       -0.755407    5.473590    0.147421
     34          1           0        0.818866    5.741370    0.873801
     35          1           0       -1.289227    2.542236   -0.345967
     36          1           0        2.636364    4.028610    0.048029
     37          1           0        2.829542    1.709655   -1.021961
     38          1           0        4.372577   -0.846794    2.689066
     39          1           0        3.328890   -2.181425    3.241070
     40          1           0        5.088370   -2.357246    3.265441
     41          1           0        4.177840   -3.618645    1.334833
     42          1           0        5.203999   -2.299447    0.785586
     43          1           0        1.837833   -0.569449    1.490413
     44          1           0        3.570154   -3.133559   -1.392926
     45          1           0        1.535816   -2.037541   -2.496354
     46          8           0       -1.425059    0.817123   -2.409753
     47          1           0       -1.568925    0.308375   -3.230907
     48          1           0       -1.725979    1.736850   -2.488156
     49         28           0       -0.189754    0.017414   -1.118541
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1967826      0.1841347      0.1224835
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       91 beta electrons
       nuclear repulsion energy      2233.1680983895 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13266 LenP2D=   52574.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.54D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Ni_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.992720    0.002982   -0.003440    0.120361 Ang=  13.84 deg.
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1159.74891620     A.U. after   16 cycles
            NFock= 16  Conv=0.74D-08     -V/T= 2.0636
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13266 LenP2D=   52574.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000154333    0.000470170    0.000158624
      3        6           0.000573248    0.000307738    0.000817079
      4        6           0.000621290   -0.001647901   -0.001995055
      5        7          -0.000914932   -0.001182348   -0.000041388
      6        6          -0.001760165   -0.003593674   -0.002110759
      7        7           0.001693895    0.006265367    0.004135412
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000131122    0.000700971    0.000276188
     10        6          -0.001378394    0.000590846   -0.002047366
     11        6           0.004009998   -0.000080827    0.000826311
     12        7          -0.000724795    0.001233991   -0.000611387
     13        6          -0.001490775    0.000973328   -0.002668685
     14        7          -0.004017441   -0.004145785    0.004527876
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000018510   -0.000382633   -0.000242868
     17        6           0.001373317   -0.001083638   -0.000658196
     18        6          -0.000837892    0.000648674   -0.000122509
     19        7           0.000231159    0.000229781    0.001156670
     20        6           0.000813884    0.001338385    0.002586683
     21        7          -0.003579713   -0.000576893   -0.002514907
     22        1          -0.000058868   -0.000026940   -0.000227644
     23        1          -0.000046325   -0.000123795    0.000128586
     24        1           0.000188472   -0.000023121   -0.000152160
     25        1          -0.000003057   -0.000512675    0.000048409
     26        1           0.000524344   -0.000272344    0.000424782
     27        1           0.000118258    0.000810760    0.000356783
     28        1          -0.000087416    0.000417393    0.000641566
     29        1           0.000181819    0.000520909    0.000383897
     30        1          -0.000150110    0.000094555    0.000178709
     31        1          -0.000146264   -0.000060830   -0.000146560
     32        1           0.000106453    0.000091089   -0.000158804
     33        1           0.000001810    0.000740553   -0.000273519
     34        1           0.000715906    0.000059187    0.000896447
     35        1           0.000199959   -0.000278262    0.000861425
     36        1          -0.000067891   -0.000239193    0.001327009
     37        1           0.000258812   -0.000563153    0.001174195
     38        1           0.000054508   -0.000004777    0.000004307
     39        1           0.000069702    0.000000594    0.000125909
     40        1          -0.000109371    0.000004319   -0.000010322
     41        1           0.000088726   -0.000064238   -0.000042949
     42        1          -0.000053520    0.000101344   -0.000152040
     43        1          -0.000346100    0.000332549   -0.000173592
     44        1           0.000113145    0.000120682   -0.000139534
     45        1          -0.000071176    0.000329553   -0.000122621
     46        8          -0.001181686   -0.004793662   -0.000498263
     47        1          -0.001654770   -0.000950746    0.000746946
     48        1          -0.000746659    0.006371990   -0.001450869
     49       28           0.007930050   -0.001655437   -0.003413071
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007930050 RMS     0.001596819

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.005138136 RMS     0.000806415
 Search for a local minimum.
 Step number   8 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    7    8
 DE= -4.51D-03 DEPred=-4.47D-03 R= 1.01D+00
 TightC=F SS=  1.41D+00  RLast= 1.16D+00 DXNew= 3.8847D+00 3.4799D+00
 Trust test= 1.01D+00 RLast= 1.16D+00 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00267   0.00717
     Eigenvalues ---    0.00760   0.00887   0.01230   0.01288   0.01389
     Eigenvalues ---    0.01436   0.01478   0.01582   0.01784   0.01835
     Eigenvalues ---    0.01860   0.01877   0.01897   0.01929   0.01951
     Eigenvalues ---    0.01997   0.02124   0.02134   0.02154   0.02254
     Eigenvalues ---    0.02283   0.02291   0.02403   0.02518   0.02996
     Eigenvalues ---    0.03356   0.03511   0.03812   0.04018   0.04158
     Eigenvalues ---    0.04968   0.05297   0.05340   0.05364   0.05365
     Eigenvalues ---    0.05368   0.05566   0.05567   0.05578   0.05745
     Eigenvalues ---    0.07776   0.09253   0.09389   0.09686   0.09875
     Eigenvalues ---    0.11385   0.12055   0.12616   0.12835   0.12901
     Eigenvalues ---    0.13281   0.14406   0.15783   0.15954   0.15977
     Eigenvalues ---    0.15983   0.15985   0.15995   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16008   0.16012
     Eigenvalues ---    0.16093   0.16450   0.17237   0.20801   0.22073
     Eigenvalues ---    0.22371   0.22457   0.22625   0.22811   0.23049
     Eigenvalues ---    0.23258   0.23706   0.23986   0.24405   0.24802
     Eigenvalues ---    0.24994   0.27370   0.27432   0.28019   0.31699
     Eigenvalues ---    0.32059   0.32126   0.33710   0.33718   0.33764
     Eigenvalues ---    0.33786   0.33843   0.33906   0.34021   0.34023
     Eigenvalues ---    0.34087   0.34097   0.34109   0.34205   0.34238
     Eigenvalues ---    0.34254   0.34391   0.35699   0.36096   0.36196
     Eigenvalues ---    0.36317   0.36345   0.36360   0.38902   0.39342
     Eigenvalues ---    0.40107   0.42707   0.42786   0.43018   0.45278
     Eigenvalues ---    0.45388   0.45422   0.45569   0.45581   0.45914
     Eigenvalues ---    0.49436   0.49733   0.49813   0.53002   0.54129
     Eigenvalues ---    0.54336   0.54825   0.584091000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     8    7
 RFO step:  Lambda=-5.41784033D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.16724   -0.16724
 Iteration  1 RMS(Cart)=  0.09348044 RMS(Int)=  0.01059487
 Iteration  2 RMS(Cart)=  0.03662546 RMS(Int)=  0.00095731
 Iteration  3 RMS(Cart)=  0.00116649 RMS(Int)=  0.00060748
 New curvilinear step failed, DQL= 9.56D-06 SP=-3.48D-01.
 ITry= 1 IFail=1 DXMaxC= 6.61D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09088051 RMS(Int)=  0.00772737
 Iteration  2 RMS(Cart)=  0.02515470 RMS(Int)=  0.00064699
 Iteration  3 RMS(Cart)=  0.00056826 RMS(Int)=  0.00054476
 New curvilinear step failed, DQL= 3.16D-06 SP=-3.24D-01.
 ITry= 2 IFail=1 DXMaxC= 6.12D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08899098 RMS(Int)=  0.00522029
 Iteration  2 RMS(Cart)=  0.01400463 RMS(Int)=  0.00049896
 Iteration  3 RMS(Cart)=  0.00019454 RMS(Int)=  0.00048754
 New curvilinear step failed, DQL= 1.06D-05 SP=-1.88D-02.
 ITry= 3 IFail=1 DXMaxC= 5.62D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08685666 RMS(Int)=  0.00376411
 Iteration  2 RMS(Cart)=  0.00601740 RMS(Int)=  0.00043576
 Iteration  3 RMS(Cart)=  0.00000815 RMS(Int)=  0.00043575
 New curvilinear step failed, DQL= 1.89D-04 SP=-3.14D-05.
 ITry= 4 IFail=1 DXMaxC= 5.12D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07907105 RMS(Int)=  0.00308287
 Iteration  2 RMS(Cart)=  0.00473937 RMS(Int)=  0.00038965
 New curvilinear step failed, DQL= 1.14D-04 SP=-8.55D-02.
 ITry= 5 IFail=1 DXMaxC= 4.61D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07013426 RMS(Int)=  0.00242457
 Iteration  2 RMS(Cart)=  0.00371474 RMS(Int)=  0.00034924
 New curvilinear step failed, DQL= 7.04D-05 SP=-1.12D-01.
 ITry= 6 IFail=1 DXMaxC= 4.10D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06125275 RMS(Int)=  0.00184811
 Iteration  2 RMS(Cart)=  0.00281673 RMS(Int)=  0.00031431
 New curvilinear step failed, DQL= 4.07D-05 SP=-1.33D-01.
 ITry= 7 IFail=1 DXMaxC= 3.58D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05245456 RMS(Int)=  0.00135440
 Iteration  2 RMS(Cart)=  0.00204707 RMS(Int)=  0.00028472
 New curvilinear step failed, DQL= 2.16D-05 SP=-1.52D-01.
 ITry= 8 IFail=1 DXMaxC= 3.06D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04378998 RMS(Int)=  0.00094497
 Iteration  2 RMS(Cart)=  0.00140710 RMS(Int)=  0.00026022
 New curvilinear step failed, DQL= 1.03D-05 SP=-1.70D-01.
 ITry= 9 IFail=1 DXMaxC= 2.54D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03535442 RMS(Int)=  0.00062281
 Iteration  2 RMS(Cart)=  0.00089982 RMS(Int)=  0.00024049
 New curvilinear step failed, DQL= 4.24D-06 SP=-1.90D-01.
 ITry=10 IFail=1 DXMaxC= 2.02D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.02302250 RMS(Int)=  0.04207407 XScale=  5.00591904
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.02303292 RMS(Int)=  0.03162958 XScale=  2.50572118
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.02308918 RMS(Int)=  0.02127596 XScale=  1.67168374
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.02327232 RMS(Int)=  0.01109194 XScale=  1.25343316
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.02395780 RMS(Int)=  0.00245824 XScale=  0.99929180
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00373142 RMS(Int)=  0.00066273 XScale=  0.99518816
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00074628 RMS(Int)=  0.00199924 XScale=  0.99863809
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00014926 RMS(Int)=  0.00236574 XScale=  0.99916781
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00014930 RMS(Int)=  0.00227340 XScale=  0.99904814
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00014934 RMS(Int)=  0.00218124 XScale=  0.99893315
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00013739 RMS(Int)=  0.00218860 XScale=  0.99894247
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00002748 RMS(Int)=  0.00225641 XScale=  0.99902724
 RedQX1 iteration     5 Try  2 RMS(Cart)=  0.00002748 RMS(Int)=  0.00223944 XScale=  0.99900649
 RedQX1 iteration     5 Try  3 RMS(Cart)=  0.00002748 RMS(Int)=  0.00222247 XScale=  0.99898591
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00002704 RMS(Int)=  0.00222274 XScale=  0.99898624
 RedQX1 iteration     7 Try  1 RMS(Cart)=  0.00000541 RMS(Int)=  0.00223610 XScale=  0.99900245
 RedQX1 iteration     7 Try  2 RMS(Cart)=  0.00000541 RMS(Int)=  0.00223276 XScale=  0.99899842
 RedQX1 iteration     8 Try  1 RMS(Cart)=  0.00000540 RMS(Int)=  0.00223276 XScale=  0.99899842
 RedQX1 iteration     9 Try  1 RMS(Cart)=  0.00000108 RMS(Int)=  0.00223543 XScale=  0.99900165
 RedQX1 iteration     9 Try  2 RMS(Cart)=  0.00000108 RMS(Int)=  0.00223476 XScale=  0.99900084
 RedQX1 iteration     9 Try  3 RMS(Cart)=  0.00000108 RMS(Int)=  0.00223409 XScale=  0.99900004
 RedQX1 iteration     9 Try  4 RMS(Cart)=  0.00000108 RMS(Int)=  0.00223343 XScale=  0.99899923
 RedQX1 iteration    10 Try  1 RMS(Cart)=  0.00000108 RMS(Int)=  0.00223343 XScale=  0.99899923
 RedQX1 iteration    11 Try  1 RMS(Cart)=  0.00000022 RMS(Int)=  0.00223396 XScale=  0.99899988
 RedQX1 iteration    12 Try  1 RMS(Cart)=  0.00000004 RMS(Int)=  0.00223407 XScale=  0.99900001
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00003120 RMS(Int)=  0.00004138 XScale=  5.06434472
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00003121 RMS(Int)=  0.00003156 XScale=  2.53294612
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00003124 RMS(Int)=  0.00002201 XScale=  1.68916062
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00003129 RMS(Int)=  0.00001330 XScale=  1.26726965
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00003143 RMS(Int)=  0.00000860 XScale=  1.01409748
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000114 RMS(Int)=  0.00000859 XScale=  1.01416615
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39518   0.00027   0.00000   0.00000  -0.00003  -6.39522
    Y1       -5.00424  -0.00007   0.00000   0.00000   0.00000  -5.00425
    Z1        5.81251   0.00064   0.00000   0.00000   0.00000   5.81251
    X8       -3.86644   0.00012   0.00000   0.00000   0.00001  -3.86642
    Y8        7.95294   0.00063   0.00000   0.00000  -0.00002   7.95292
    Z8        5.10348   0.00090   0.00000   0.00000   0.00000   5.10348
   X15        9.87683   0.00001   0.00000   0.00000   0.00002   9.87685
   Y15        0.52822  -0.00008   0.00000   0.00000   0.00002   0.52824
   Z15        4.60240   0.00027   0.00000   0.00000   0.00000   4.60240
    R1        2.94482  -0.00077   0.00038  -0.00282  -0.00072   2.94410
    R2        2.06969  -0.00006   0.00004  -0.00012   0.00041   2.07010
    R3        2.07247  -0.00014   0.00017  -0.00017   0.00234   2.07482
    R4        2.07252   0.00006  -0.00023  -0.00022   0.00185   2.07437
    R5        2.84229  -0.00014   0.00050   0.00002   0.00083   2.84312
    R6        2.07133  -0.00005   0.00018   0.00018   0.00249   2.07382
    R7        2.07243   0.00043  -0.00035   0.00076   0.00258   2.07501
    R8        2.61118   0.00069   0.00003   0.00193   0.00299   2.61416
    R9        2.65303  -0.00121   0.00037  -0.00148   0.00211   2.65514
   R10        2.66656  -0.00023   0.00040  -0.00026   0.00101   2.66757
   R11        2.03111   0.00024  -0.00010   0.00053   0.00281   2.03391
   R12        2.57908   0.00037   0.00005   0.00077   0.00124   2.58032
   R13        1.91798  -0.00001   0.00015   0.00015   0.00225   1.92023
   R14        2.54805   0.00129  -0.00068   0.00023   0.00391   2.55196
   R15        2.03291   0.00009  -0.00005   0.00027   0.00232   2.03523
   R16        3.63005  -0.00106  -0.00082  -0.00145  -0.00202   3.62802
   R17        2.94058  -0.00075   0.00021  -0.00292   0.00964   2.95023
   R18        2.07232  -0.00002   0.00009   0.00015   0.01379   2.08611
   R19        2.06914  -0.00002  -0.00015  -0.00036   0.00101   2.07015
   R20        2.07167   0.00000  -0.00020  -0.00042   0.01311   2.08478
   R21        2.84521   0.00023   0.00051   0.00166   0.00300   2.84821
   R22        2.07280   0.00018   0.00017   0.00097   0.01611   2.08891
   R23        2.07242   0.00034  -0.00018   0.00082   0.01531   2.08774
   R24        2.61202   0.00066   0.00024   0.00261   0.00425   2.61627
   R25        2.65037  -0.00148   0.00021  -0.00350  -0.00111   2.64926
   R26        2.66906  -0.00108   0.00177   0.00132   0.00573   2.67479
   R27        2.03813   0.00011   0.00021   0.00034   0.00325   2.04138
   R28        2.58795   0.00056  -0.00013   0.00068   0.00170   2.58965
   R29        1.91851  -0.00012   0.00018  -0.00001   0.00096   1.91946
   R30        2.53694   0.00051  -0.00059  -0.00066   0.00104   2.53798
   R31        2.03608  -0.00021   0.00016  -0.00028   0.00175   2.03783
   R32        3.61388  -0.00131  -0.00156  -0.00804  -0.00980   3.60408
   R33        2.91382  -0.00011   0.00026   0.00061   0.00108   2.91489
   R34        2.07315  -0.00002   0.00002  -0.00006   0.00003   2.07318
   R35        2.07286   0.00003  -0.00006  -0.00004  -0.00009   2.07277
   R36        2.06803  -0.00010   0.00004  -0.00023  -0.00015   2.06788
   R37        2.85028  -0.00027   0.00002  -0.00210  -0.00219   2.84809
   R38        2.07855   0.00009  -0.00004   0.00015   0.00016   2.07870
   R39        2.07836   0.00010  -0.00012   0.00004  -0.00006   2.07830
   R40        2.62433   0.00161  -0.00042   0.00120   0.00044   2.62476
   R41        2.65736  -0.00170   0.00062  -0.00217  -0.00143   2.65593
   R42        2.65675   0.00033  -0.00067  -0.00153  -0.00232   2.65442
   R43        2.03496   0.00009  -0.00016   0.00005  -0.00010   2.03486
   R44        2.57681  -0.00003   0.00063   0.00178   0.00262   2.57943
   R45        1.91821   0.00012  -0.00004   0.00010   0.00007   1.91829
   R46        2.55420  -0.00149  -0.00001  -0.00318  -0.00316   2.55104
   R47        2.03752   0.00003  -0.00006   0.00003  -0.00002   2.03750
   R48        3.62441  -0.00248   0.00642  -0.00107   0.00598   3.63039
   R49        1.84557  -0.00007  -0.00008  -0.00037   0.00076   1.84633
   R50        1.83469   0.00514  -0.00477  -0.00139   0.00042   1.83511
   R51        3.69959   0.00367  -0.02211  -0.02385  -0.04523   3.65436
    A1        1.91762  -0.00024   0.00029  -0.00093  -0.00167   1.91596
    A2        1.93483   0.00022  -0.00028   0.00087   0.00090   1.93573
    A3        1.94974  -0.00026  -0.00044  -0.00253  -0.00263   1.94711
    A4        1.88652  -0.00002  -0.00001  -0.00042  -0.00023   1.88630
    A5        1.88039   0.00028   0.00033   0.00263   0.00314   1.88352
    A6        1.89278   0.00003   0.00014   0.00051   0.00064   1.89342
    A7        1.94921   0.00016   0.00058   0.00046   0.00031   1.94952
    A8        1.90277  -0.00020   0.00031   0.00153   0.00207   1.90484
    A9        1.92274   0.00010  -0.00088  -0.00241  -0.00279   1.91994
   A10        1.89464   0.00020   0.00034   0.00445   0.00473   1.89937
   A11        1.93385  -0.00031  -0.00025  -0.00419  -0.00442   1.92943
   A12        1.85790   0.00004  -0.00012   0.00038   0.00032   1.85822
   A13        2.26612   0.00068  -0.00189   0.00084  -0.00223   2.26390
   A14        2.18317  -0.00081   0.00236  -0.00044   0.00199   2.18516
   A15        1.82758   0.00015  -0.00018   0.00096   0.00177   1.82935
   A16        1.91201   0.00080  -0.00039  -0.00090  -0.00234   1.90966
   A17        2.23112  -0.00009   0.00055   0.00306   0.00401   2.23513
   A18        2.13975  -0.00070  -0.00007  -0.00200  -0.00178   2.13797
   A19        1.91527  -0.00038   0.00044  -0.00043  -0.00024   1.91502
   A20        2.18390   0.00000  -0.00022  -0.00112  -0.00031   2.18360
   A21        2.18330   0.00038  -0.00034   0.00116  -0.00020   2.18310
   A22        1.90479   0.00092  -0.00055   0.00061  -0.00113   1.90366
   A23        2.16889  -0.00028  -0.00030  -0.00016  -0.00084   2.16804
   A24        2.20938  -0.00062   0.00085  -0.00003   0.00209   2.21147
   A25        1.86497  -0.00148   0.00078   0.00024   0.00198   1.86695
   A26        2.03567  -0.00037  -0.00782  -0.00466  -0.01435   2.02132
   A27        2.23906   0.00259   0.00208   0.02789   0.03014   2.26921
   A28        1.93781   0.00033   0.00023   0.00305   0.00610   1.94391
   A29        1.91629  -0.00016   0.00011  -0.00108  -0.00638   1.90991
   A30        1.94798  -0.00029  -0.00067  -0.00321  -0.00209   1.94589
   A31        1.88511  -0.00015  -0.00024  -0.00226  -0.00289   1.88222
   A32        1.89135   0.00006  -0.00015   0.00092   0.00098   1.89233
   A33        1.88336   0.00021   0.00074   0.00261   0.00428   1.88763
   A34        1.96504  -0.00075   0.00089  -0.00376  -0.00911   1.95593
   A35        1.89657  -0.00004   0.00077   0.00226   0.00559   1.90216
   A36        1.92516   0.00017  -0.00109  -0.00408  -0.00155   1.92361
   A37        1.89378   0.00048   0.00144   0.00804   0.01033   1.90412
   A38        1.92559   0.00020  -0.00170  -0.00334  -0.00599   1.91960
   A39        1.85380  -0.00001  -0.00026   0.00152   0.00172   1.85552
   A40        2.25656   0.00159   0.00012   0.00872   0.00732   2.26388
   A41        2.20015  -0.00128   0.00029  -0.00829  -0.00762   2.19252
   A42        1.82612  -0.00033   0.00030  -0.00122  -0.00035   1.82577
   A43        1.90980   0.00131  -0.00137   0.00338  -0.00013   1.90968
   A44        2.22529  -0.00075   0.00309   0.00276   0.00638   2.23167
   A45        2.14634  -0.00055  -0.00141  -0.00461  -0.00494   2.14140
   A46        1.91741  -0.00039   0.00070   0.00005   0.00070   1.91811
   A47        2.18560  -0.00033   0.00005  -0.00294  -0.00252   2.18308
   A48        2.17842   0.00072  -0.00095   0.00269   0.00135   2.17977
   A49        1.90053   0.00101  -0.00081   0.00392   0.00190   1.90242
   A50        2.17423  -0.00039  -0.00006  -0.00148  -0.00126   2.17296
   A51        2.20752  -0.00060   0.00072  -0.00147  -0.00004   2.20748
   A52        1.87068  -0.00159   0.00115  -0.00487  -0.00244   1.86824
   A53        1.95205   0.00244  -0.00413   0.01004   0.00470   1.95675
   A54        2.41445  -0.00075   0.00387   0.00145   0.00481   2.41927
   A55        1.94853  -0.00001  -0.00006  -0.00037  -0.00043   1.94809
   A56        1.94764   0.00016  -0.00034   0.00035   0.00002   1.94765
   A57        1.91357   0.00000  -0.00008  -0.00003  -0.00011   1.91346
   A58        1.89578  -0.00003   0.00006   0.00049   0.00054   1.89633
   A59        1.87746  -0.00003   0.00018  -0.00012   0.00008   1.87754
   A60        1.87820  -0.00010   0.00027  -0.00033  -0.00008   1.87812
   A61        1.99791   0.00012  -0.00029  -0.00508  -0.00574   1.99217
   A62        1.90377   0.00005  -0.00042   0.00147   0.00127   1.90504
   A63        1.90614  -0.00002  -0.00001   0.00039   0.00039   1.90653
   A64        1.89714   0.00001   0.00003   0.00283   0.00296   1.90010
   A65        1.89968  -0.00018   0.00081   0.00019   0.00111   1.90078
   A66        1.85377   0.00001  -0.00011   0.00059   0.00044   1.85420
   A67        2.32857   0.00119  -0.00109  -0.00247  -0.00410   2.32447
   A68        2.12370  -0.00072   0.00102   0.00383   0.00539   2.12909
   A69        1.83088  -0.00048   0.00006  -0.00129  -0.00126   1.82962
   A70        1.90182   0.00020  -0.00010   0.00207   0.00202   1.90384
   A71        2.24313   0.00030  -0.00091  -0.00044  -0.00147   2.24165
   A72        2.13820  -0.00050   0.00101  -0.00177  -0.00088   2.13732
   A73        1.91576   0.00003  -0.00006  -0.00086  -0.00099   1.91477
   A74        2.18165  -0.00001  -0.00003   0.00061   0.00061   2.18227
   A75        2.18577  -0.00003   0.00008   0.00024   0.00035   2.18612
   A76        1.89858   0.00119  -0.00072   0.00206   0.00118   1.89975
   A77        2.17306  -0.00047   0.00021  -0.00051  -0.00022   2.17284
   A78        2.21154  -0.00072   0.00051  -0.00155  -0.00096   2.21058
   A79        1.87773  -0.00095   0.00082  -0.00185  -0.00107   1.87666
   A80        2.34272  -0.00106  -0.00518  -0.02685  -0.03310   2.30961
   A81        2.06153   0.00199   0.00422   0.02759   0.03252   2.09405
   A82        1.96051   0.00035   0.00098   0.00030  -0.00049   1.96001
   A83        2.02051   0.00216   0.00163   0.01870   0.01732   2.03783
   A84        2.25984  -0.00278  -0.00905  -0.04457  -0.06011   2.19973
   A85        2.72187  -0.00202   0.02172   0.01842   0.03920   2.76106
   A86        1.64663  -0.00015  -0.00102  -0.00502  -0.00650   1.64012
   A87        1.56931   0.00028  -0.00599  -0.00923  -0.01526   1.55405
   A88        1.66615   0.00095  -0.00095   0.00059  -0.00220   1.66394
   A89        1.57747  -0.00073   0.00123   0.00332   0.00655   1.58402
   A90        2.70609   0.00120  -0.00503   0.00551   0.00052   2.70661
    D1        3.12748   0.00014   0.00230   0.01122   0.01345   3.14093
    D2        1.03393  -0.00009   0.00131   0.00439   0.00598   1.03991
    D3       -0.99880  -0.00008   0.00176   0.00442   0.00598  -0.99282
    D4        1.04341   0.00017   0.00230   0.01180   0.01423   1.05764
    D5       -1.05014  -0.00005   0.00130   0.00496   0.00676  -1.04338
    D6       -3.08287  -0.00004   0.00176   0.00499   0.00676  -3.07611
    D7       -1.06982   0.00016   0.00262   0.01228   0.01459  -1.05522
    D8        3.11982  -0.00006   0.00162   0.00545   0.00713   3.12694
    D9        1.08709  -0.00005   0.00208   0.00547   0.00713   1.09422
   D10       -1.40085   0.00038   0.03096   0.11390   0.14512  -1.25573
   D11        1.60132   0.00064   0.03404   0.12887   0.16329   1.76461
   D12        0.69747   0.00036   0.03193   0.11900   0.15102   0.84849
   D13       -2.58354   0.00063   0.03501   0.13396   0.16918  -2.41436
   D14        2.73172   0.00036   0.03186   0.11973   0.15169   2.88341
   D15       -0.54929   0.00062   0.03493   0.13469   0.16985  -0.37944
   D16        3.01622  -0.00029   0.00737   0.00577   0.01302   3.02925
   D17       -0.15184   0.00019  -0.00438   0.01285   0.00848  -0.14336
   D18       -0.00752  -0.00044   0.00455  -0.00679  -0.00240  -0.00993
   D19        3.10760   0.00004  -0.00719   0.00029  -0.00694   3.10065
   D20       -3.01583  -0.00044  -0.00279  -0.02529  -0.02807  -3.04390
   D21        0.16473  -0.00043   0.00328  -0.01461  -0.01127   0.15346
   D22        0.01521  -0.00017  -0.00056  -0.01341  -0.01392   0.00129
   D23       -3.08742  -0.00017   0.00552  -0.00273   0.00288  -3.08454
   D24       -0.00272   0.00089  -0.00693   0.02454   0.01783   0.01510
   D25       -2.64154  -0.00112   0.00058  -0.02176  -0.02118  -2.66272
   D26       -3.11950   0.00043   0.00410   0.01781   0.02196  -3.09754
   D27        0.52487  -0.00158   0.01161  -0.02849  -0.01705   0.50782
   D28       -0.01759   0.00073  -0.00380   0.02951   0.02579   0.00820
   D29        3.14019  -0.00014   0.00196   0.00280   0.00460  -3.13839
   D30        3.08505   0.00072  -0.00988   0.01877   0.00899   3.09404
   D31       -0.04035  -0.00015  -0.00411  -0.00794  -0.01219  -0.05254
   D32        0.01234  -0.00098   0.00647  -0.03269  -0.02641  -0.01407
   D33        2.57304  -0.00004  -0.00574   0.00660   0.00083   2.57387
   D34        3.13727  -0.00008   0.00056  -0.00519  -0.00460   3.13267
   D35       -0.58521   0.00086  -0.01165   0.03410   0.02264  -0.56257
   D36        0.76982   0.00028  -0.03538  -0.01537  -0.05009   0.71974
   D37        2.75711   0.00028  -0.02157  -0.00646  -0.02804   2.72906
   D38       -0.81402   0.00152  -0.02840  -0.00333  -0.03076  -0.84478
   D39       -1.74375  -0.00057  -0.02467  -0.06058  -0.08535  -1.82910
   D40        0.24354  -0.00057  -0.01086  -0.05167  -0.06331   0.18022
   D41        2.95559   0.00067  -0.01769  -0.04854  -0.06603   2.88956
   D42       -1.04461  -0.00014  -0.00334  -0.00295  -0.00879  -1.05340
   D43        1.05371  -0.00004  -0.00048   0.00630   0.00216   1.05586
   D44        3.07928   0.00002  -0.00095   0.00716   0.00658   3.08586
   D45       -3.12795  -0.00006  -0.00325  -0.00137  -0.00490  -3.13285
   D46       -1.02962   0.00004  -0.00039   0.00788   0.00604  -1.02358
   D47        0.99594   0.00010  -0.00086   0.00875   0.01047   1.00641
   D48        1.06764  -0.00003  -0.00383  -0.00187  -0.00473   1.06291
   D49       -3.11722   0.00007  -0.00097   0.00738   0.00621  -3.11101
   D50       -1.09165   0.00013  -0.00144   0.00825   0.01064  -1.08101
   D51        1.17070  -0.00123  -0.04356  -0.22717  -0.27161   0.89909
   D52       -1.93749  -0.00054  -0.05784  -0.19083  -0.24904  -2.18653
   D53       -0.92923  -0.00104  -0.04602  -0.23309  -0.27982  -1.20905
   D54        2.24577  -0.00035  -0.06030  -0.19674  -0.25725   1.98852
   D55       -2.95343  -0.00141  -0.04561  -0.23770  -0.28448   3.04527
   D56        0.22157  -0.00072  -0.05989  -0.20135  -0.26191  -0.04035
   D57       -3.09385  -0.00019  -0.00873  -0.02437  -0.03219  -3.12604
   D58       -0.01484  -0.00003  -0.00435   0.00298  -0.00087  -0.01571
   D59        0.01984  -0.00078   0.00320  -0.05490  -0.05130  -0.03146
   D60        3.09884  -0.00063   0.00758  -0.02754  -0.01998   3.07887
   D61        3.09556   0.00033   0.00755   0.02234   0.02926   3.12482
   D62       -0.10732   0.00042   0.00313   0.01894   0.02171  -0.08561
   D63       -0.01931   0.00084  -0.00386   0.05121   0.04703   0.02772
   D64        3.06099   0.00093  -0.00828   0.04781   0.03948   3.10048
   D65       -0.01359   0.00049  -0.00146   0.03993   0.03804   0.02445
   D66        2.86813   0.00061   0.00173   0.05814   0.05899   2.92712
   D67       -3.09600   0.00036  -0.00587   0.01376   0.00819  -3.08781
   D68       -0.21428   0.00047  -0.00268   0.03197   0.02913  -0.18515
   D69        0.01156  -0.00055   0.00311  -0.02815  -0.02503  -0.01347
   D70        3.10973   0.00007  -0.00268  -0.00505  -0.00733   3.10240
   D71       -3.06905  -0.00059   0.00748  -0.02453  -0.01733  -3.08638
   D72        0.02912   0.00003   0.00169  -0.00142   0.00037   0.02949
   D73        0.00113   0.00004  -0.00101  -0.00685  -0.00765  -0.00651
   D74       -2.77347  -0.00082  -0.00320  -0.03410  -0.03660  -2.81007
   D75       -3.09599  -0.00060   0.00492  -0.03052  -0.02575  -3.12174
   D76        0.41259  -0.00146   0.00273  -0.05777  -0.05470   0.35788
   D77       -0.51764   0.00011   0.02174   0.05098   0.07298  -0.44467
   D78       -2.50112   0.00035   0.00772   0.04298   0.05129  -2.44984
   D79        1.06446  -0.00092   0.01283   0.03635   0.04962   1.11408
   D80        2.24569   0.00042   0.02486   0.07695   0.10193   2.34762
   D81        0.26221   0.00066   0.01084   0.06895   0.08024   0.34245
   D82       -2.45539  -0.00061   0.01595   0.06232   0.07858  -2.37682
   D83       -1.06778   0.00007  -0.00076   0.00317   0.00247  -1.06531
   D84        3.08588  -0.00007  -0.00027   0.00191   0.00164   3.08753
   D85        1.06683  -0.00010   0.00009   0.00017   0.00020   1.06703
   D86        1.05745   0.00014  -0.00097   0.00379   0.00287   1.06032
   D87       -1.07207   0.00000  -0.00048   0.00252   0.00205  -1.07002
   D88       -3.09112  -0.00003  -0.00012   0.00078   0.00061  -3.09052
   D89        3.13661   0.00011  -0.00089   0.00357   0.00271   3.13932
   D90        1.00709  -0.00002  -0.00041   0.00231   0.00189   1.00897
   D91       -1.01197  -0.00005  -0.00005   0.00057   0.00044  -1.01153
   D92        0.00256  -0.00002  -0.00186   0.00063  -0.00141   0.00115
   D93       -3.12890  -0.00023   0.00099  -0.01017  -0.00942  -3.13832
   D94        2.13570   0.00014  -0.00258   0.00117  -0.00150   2.13421
   D95       -0.99577  -0.00008   0.00027  -0.00962  -0.00950  -1.00527
   D96       -2.13556   0.00007  -0.00226   0.00350   0.00122  -2.13434
   D97        1.01616  -0.00015   0.00058  -0.00730  -0.00679   1.00937
   D98       -3.13642   0.00002   0.00132   0.00878   0.00983  -3.12659
   D99       -0.00479  -0.00001  -0.00219  -0.00718  -0.00947  -0.01426
   D100      -0.00374   0.00021  -0.00119   0.01831   0.01688   0.01314
   D101       3.12789   0.00018  -0.00471   0.00235  -0.00241   3.12547
   D102       3.13490   0.00013  -0.00175   0.00103  -0.00042   3.13448
   D103      -0.00758  -0.00005  -0.00173  -0.00547  -0.00716  -0.01474
   D104       0.00092  -0.00004   0.00038  -0.00707  -0.00643  -0.00552
   D105      -3.14156  -0.00022   0.00041  -0.01357  -0.01317   3.12845
   D106       0.00528  -0.00031   0.00160  -0.02329  -0.02155  -0.01627
   D107      -3.08034  -0.00010   0.00572   0.00111   0.00636  -3.07398
   D108      -3.12707  -0.00028   0.00484  -0.00850  -0.00363  -3.13070
   D109       0.07050  -0.00008   0.00896   0.01590   0.02428   0.09478
   D110       0.00236  -0.00015   0.00061  -0.00729  -0.00684  -0.00447
   D111      -3.13627  -0.00018   0.00008  -0.00508  -0.00535   3.14157
   D112      -3.13834   0.00003   0.00058  -0.00077  -0.00008  -3.13842
   D113       0.00622  -0.00001   0.00005   0.00144   0.00141   0.00763
   D114      -0.00464   0.00028  -0.00134   0.01857   0.01722   0.01258
   D115       3.09148   0.00001  -0.00487  -0.00311  -0.00888   3.08260
   D116       3.13390   0.00031  -0.00080   0.01630   0.01569  -3.13359
   D117      -0.05316   0.00005  -0.00433  -0.00537  -0.01041  -0.06357
   D118      -1.71665   0.00083  -0.02622  -0.02716  -0.05269  -1.76933
   D119       1.04122  -0.00104  -0.00360  -0.00892  -0.01347   1.02775
   D120       2.83531  -0.00001  -0.00584   0.00372  -0.00207   2.83324
   D121       1.48545   0.00113  -0.02170   0.00015  -0.02082   1.46463
   D122      -2.03987  -0.00073   0.00093   0.01839   0.01840  -2.02147
   D123      -0.24578   0.00029  -0.00131   0.03103   0.02980  -0.21598
   D124      -1.21433   0.00006   0.01324   0.05097   0.06405  -1.15028
   D125       2.34696   0.00208  -0.00833   0.03263   0.02491   2.37187
   D126       0.53377   0.00075  -0.00589   0.02088   0.01546   0.54923
   D127       2.26299   0.00089   0.05207   0.14766   0.19659   2.45958
   D128      -0.45891   0.00291   0.03050   0.12932   0.15745  -0.30146
   D129      -2.27210   0.00158   0.03294   0.11757   0.14800  -2.12410
         Item               Value     Threshold  Converged?
 Maximum Force            0.005138     0.000450     NO 
 RMS     Force            0.000816     0.000300     NO 
 Maximum Displacement     0.675122     0.001800     NO 
 RMS     Displacement     0.116115     0.001200     NO 
 Predicted change in Energy=-1.559889D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384204   -2.648133    3.075850
      2          6           0       -3.104993   -3.552252    1.838184
      3          6           0       -1.956871   -3.031895    1.016844
      4          6           0       -1.890040   -1.921220    0.194890
      5          7           0       -0.645997   -3.536774    1.045811
      6          6           0        0.165642   -2.756088    0.273661
      7          7           0       -0.562910   -1.749014   -0.254255
      8          6           0       -2.046023    4.208504    2.700645
      9          6           0       -1.568644    4.790937    1.333091
     10          6           0       -0.740975    3.801125    0.554048
     11          6           0       -1.017327    2.486411    0.219514
     12          7           0        0.549113    4.029283    0.055022
     13          6           0        1.007662    2.906629   -0.583205
     14          7           0        0.071810    1.946465   -0.505542
     15          6           0        5.226604    0.279531    2.435484
     16          6           0        5.305572   -0.309286    1.011984
     17          6           0        3.982720   -0.359952    0.291579
     18          6           0        2.693368    0.017580    0.644093
     19          7           0        3.864430   -0.869241   -1.013006
     20          6           0        2.561936   -0.804494   -1.416083
     21          7           0        1.822396   -0.275580   -0.418233
     22          1           0       -4.224201   -3.054444    3.649720
     23          1           0       -3.645692   -1.628104    2.764967
     24          1           0       -2.513492   -2.596424    3.742297
     25          1           0       -4.003207   -3.587913    1.208689
     26          1           0       -2.910895   -4.583266    2.162287
     27          1           0       -2.692974   -1.273451   -0.111888
     28          1           0       -0.356624   -4.384364    1.525809
     29          1           0        1.217950   -2.933923    0.128941
     30          1           0       -2.671284    3.309823    2.559008
     31          1           0       -2.649016    4.957685    3.225239
     32          1           0       -1.192288    3.941041    3.346160
     33          1           0       -2.453601    5.073284    0.733880
     34          1           0       -0.993394    5.720328    1.493923
     35          1           0       -1.893950    1.908063    0.472467
     36          1           0        1.045113    4.914439    0.101951
     37          1           0        1.959947    2.834725   -1.084072
     38          1           0        4.867638    1.316165    2.424737
     39          1           0        4.567523   -0.313242    3.081504
     40          1           0        6.222383    0.279360    2.889201
     41          1           0        5.721086   -1.326425    1.064736
     42          1           0        6.014520    0.281910    0.414141
     43          1           0        2.350418    0.442545    1.572149
     44          1           0        4.633803   -1.224374   -1.571934
     45          1           0        2.203576   -1.132658   -2.378579
     46          8           0       -1.671835    0.228857   -1.723755
     47          1           0       -1.743970   -0.328229   -2.523164
     48          1           0       -2.236625    1.017353   -1.771894
     49         28           0       -0.052178    0.051519   -0.682189
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.557950   0.000000
     3  C    2.534572   1.504512   0.000000
     4  C    3.325786   2.614726   1.383356   0.000000
     5  N    3.522572   2.583555   1.405038   2.209462   0.000000
     6  C    4.523861   3.711962   2.265712   2.220144   1.365446
     7  N    4.456199   3.753952   2.281360   1.411617   2.212049
     8  C    6.996068   7.880012   7.434144   6.623945   8.042877
     9  C    7.853230   8.498488   7.838841   6.815559   8.383590
    10  C    7.412089   7.830053   6.955770   5.847613   7.354971
    11  C    6.334375   6.591198   5.654218   4.493267   6.090928
    12  N    8.317707   8.603012   7.554156   6.432535   7.723675
    13  C    7.970731   8.030828   6.827494   5.684209   6.848775
    14  N    6.773531   6.769122   5.587241   4.393000   5.743505
    15  C    9.117417   9.189932   8.036192   7.778830   7.140225
    16  C    9.232656   9.051908   7.756010   7.419084   6.770450
    17  C    8.201189   7.925809   6.553169   6.077518   5.664458
    18  C    7.067980   6.913071   5.573415   4.996835   4.893482
    19  N    8.510340   7.993791   6.533369   5.973241   5.630134
    20  C    7.676786   7.089042   5.594646   4.864402   4.880277
    21  N    6.704201   6.333022   4.892809   4.106852   4.344165
    22  H    1.095451   2.186802   3.474670   4.320689   4.451576
    23  H    1.097945   2.203095   2.806899   3.126264   3.949264
    24  H    1.097709   2.211137   2.815591   3.664517   3.412159
    25  H    2.180055   1.097417   2.129191   2.875957   3.361548
    26  H    2.191656   1.098047   2.151501   3.463998   2.733391
    27  H    3.539663   3.027453   2.215402   1.076299   3.263895
    28  H    3.818817   2.888516   2.156156   3.192145   1.016142
    29  H    5.472273   4.689529   3.298099   3.269484   2.162956
    30  H    6.022675   6.913448   6.565518   5.793375   7.298454
    31  H    7.642728   8.634284   8.318020   7.555024   8.995434
    32  H    6.949445   7.879206   7.391356   6.692045   7.842688
    33  H    8.122261   8.720302   8.125314   7.037840   8.803285
    34  H    8.845880   9.516202   8.818009   7.802866   9.274450
    35  H    5.455032   5.757330   4.970260   3.839332   5.615368
    36  H    9.255021   9.587635   8.543603   7.439757   8.670278
    37  H    8.713588   8.659484   7.360199   6.251172   7.205785
    38  H    9.177826   9.359935   8.213508   7.817870   7.473461
    39  H    8.287443   8.420484   7.363532   7.253845   6.458792
    40  H   10.044479  10.138335   9.020550   8.826850   8.070664
    41  H    9.417950   9.135218   7.865236   7.683727   6.739862
    42  H   10.198326   9.994710   8.653764   8.208772   7.703496
    43  H    6.685753   6.766882   5.561730   5.046357   5.009044
    44  H    9.376429   8.771368   7.307933   6.794689   6.330566
    45  H    7.954290   7.198363   5.696079   4.899211   5.062241
    46  O    5.851964   5.388704   4.269031   2.889921   4.785688
    47  H    6.278636   5.591785   4.459461   3.153850   4.923198
    48  H    6.184929   5.887955   4.924605   3.552967   5.586558
    49  Ni   5.702050   5.353422   4.002750   2.835261   4.026717
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350437   0.000000
     8  C    7.699821   6.813449   0.000000
     9  C    7.815864   6.804567   1.561193   0.000000
    10  C    6.625527   5.611515   2.544992   1.507207   0.000000
    11  C    5.374583   4.285998   3.190585   2.618176   1.384469
    12  N    6.799714   5.892449   3.710279   2.588141   1.401930
    13  C    5.788746   4.924421   4.669427   3.722924   2.269625
    14  N    4.767595   3.758002   4.458887   3.763334   2.285414
    15  C    6.285046   6.698370   8.270323   8.230641   7.180071
    16  C    5.740282   6.173756   8.792494   8.565643   7.325702
    17  C    4.506870   4.784369   7.938522   7.644217   6.300535
    18  C    3.770922   3.811985   6.652449   6.436180   5.110581
    19  N    4.347038   4.577231   8.631810   8.189022   6.743718
    20  C    3.522240   3.465057   7.956814   7.478536   6.000197
    21  N    3.062102   2.808484   6.693212   6.343177   4.912813
    22  H    5.545946   5.509104   7.641702   8.600509   8.289444
    23  H    4.690972   4.316697   6.052195   6.896991   6.542329
    24  H    4.385737   4.527174   6.900044   7.827523   7.364467
    25  H    4.352644   4.166221   8.175611   8.726265   8.103616
    26  H    4.046056   4.402919   8.850596   9.506045   8.808688
    27  H    3.243231   2.187145   6.195217   6.334737   5.477691
    28  H    2.119415   3.186888   8.835819   9.257013   8.251926
    29  H    1.076997   2.173088   8.263259   8.299913   7.027017
    30  H    7.075749   6.160480   1.103920   2.216390   2.826187
    31  H    8.725618   7.838274   1.095478   2.185231   3.480448
    32  H    7.492380   6.762828   1.103218   2.217299   2.831810
    33  H    8.268694   7.148068   2.186807   1.105406   2.140985
    34  H    8.641876   7.683262   2.202230   1.104784   2.151841
    35  H    5.102523   3.959041   3.206233   3.026130   2.218037
    36  H    7.722689   6.863980   4.099595   2.891831   2.152666
    37  H    6.026620   5.297553   5.679713   4.703233   3.303384
    38  H    6.581728   6.786986   7.499364   7.395368   6.413349
    39  H    5.764377   6.285704   8.020613   8.170810   7.176085
    40  H    7.262170   7.748279   9.156434   9.136516   8.145190
    41  H    5.790742   6.434821   9.676757   9.520205   8.265035
    42  H    6.592310   6.916213   9.253032   8.870185   7.618475
    43  H    4.085410   4.077520   5.897851   5.858729   4.676890
    44  H    5.071177   5.386776   9.612033   9.115563   7.659222
    45  H    3.717940   3.542046   8.507974   7.943244   6.450806
    46  O    4.034338   2.702058   5.962627   5.492498   4.337739
    47  H    4.166935   2.926001   6.925414   6.411498   5.246598
    48  H    4.918743   3.571742   5.497579   4.932247   3.923819
    49  Ni   2.973844   1.919868   5.718348   5.368716   4.007776
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204822   0.000000
    13  C    2.218450   1.370384   0.000000
    14  N    1.415439   2.209113   1.343044   0.000000
    15  C    6.983374   6.450284   5.814946   6.164430   0.000000
    16  C    6.958662   6.508676   5.599890   5.897759   1.542496
    17  C    5.753907   5.577724   4.504083   4.609791   2.559788
    18  C    4.477126   4.586785   3.562930   3.451786   3.113677
    19  N    6.050707   6.010619   4.754266   4.750756   3.881658
    20  C    5.129947   5.438843   4.108758   3.820679   4.807300
    21  N    4.012399   4.514096   3.288991   2.830134   4.476659
    22  H    7.263018   9.267446   8.990242   7.793010  10.094923
    23  H    5.506076   7.546271   7.309430   6.106848   9.081038
    24  H    6.362682   8.177746   7.835310   6.735411   8.359902
    25  H    6.840421   8.948532   8.396354   7.083339  10.082240
    26  H    7.572338   9.517784   8.887707   7.658409   9.483686
    27  H    4.129672   6.217554   5.602671   4.262260   8.462894
    28  H    7.024990   8.589123   7.711537   6.662532   7.331566
    29  H    5.863846   6.995644   5.887565   5.053156   5.631672
    30  H    2.981076   4.142284   4.854968   4.332987   8.460175
    31  H    4.219477   4.597851   5.664131   5.512628   9.194250
    32  H    3.452894   3.724493   4.620573   4.517952   7.445680
    33  H    3.003226   3.250704   4.290623   4.206051   9.212007
    34  H    3.476048   2.703589   4.029341   4.401655   8.317282
    35  H    1.080250   3.262267   3.245139   2.195948   7.563586
    36  H    3.187914   1.015736   2.121825   3.182018   6.664279
    37  H    3.268764   2.171395   1.078371   2.165355   5.439424
    38  H    6.392597   5.623719   5.145552   5.655420   1.097079
    39  H    6.871652   6.645656   6.039062   6.179370   1.096864
    40  H    8.025690   7.367529   6.793634   7.220323   1.094274
    41  H    7.788346   7.513484   6.546054   6.715050   2.168538
    42  H    7.371878   6.636449   5.740425   6.239580   2.169481
    43  H    4.165179   4.290811   3.538397   3.430835   3.007385
    44  H    6.993889   6.850737   5.584950   5.657136   4.321174
    45  H    5.497451   5.941826   4.579238   4.187325   5.857319
    46  O    3.049791   4.747619   3.956137   2.733956   8.055451
    47  H    3.996560   5.558163   4.668964   3.541481   8.575923
    48  H    2.758718   4.491066   3.937987   2.792090   8.599197
    49  Ni   2.770069   4.089943   3.047083   1.907196   6.134934
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.507145   0.000000
    18  C    2.658156   1.388966   0.000000
    19  N    2.547748   1.405456   2.214456   0.000000
    20  C    3.697064   2.265470   2.222028   1.364974   0.000000
    21  N    3.765524   2.275511   1.404661   2.208187   1.349953
    22  H   10.262072   9.267738   8.143948   9.588644   8.762208
    23  H    9.216146   8.119023   6.884044   8.441024   7.529552
    24  H    8.592052   7.688305   6.598733   8.140882   7.455190
    25  H    9.871244   8.662324   7.626432   8.615499   7.598549
    26  H    9.332761   8.298064   7.408134   8.353532   7.552200
    27  H    8.134460   6.749975   5.590255   6.631362   5.434605
    28  H    6.995051   6.045588   5.427429   6.051361   5.476147
    29  H    4.937321   3.780970   3.339702   3.545534   2.954296
    30  H    8.895024   7.929959   6.579153   8.540457   7.753421
    31  H    9.793618   8.992417   7.720623   9.712918   9.049785
    32  H    8.107764   7.389839   6.147604   8.228702   7.700212
    33  H    9.447442   8.434567   7.215227   8.847753   8.020364
    34  H    8.733011   7.948405   6.843666   8.561867   7.980088
    35  H    7.552538   6.301735   4.964561   6.563458   5.547928
    36  H    6.801983   6.040256   5.195180   6.530132   6.108304
    37  H    5.046926   4.023678   3.385376   4.165509   3.703585
    38  H    2.197669   2.853562   3.095879   4.195295   4.956346
    39  H    2.197190   2.850940   3.092389   4.191478   4.948939
    40  H    2.170481   3.488904   4.190821   4.701748   5.754049
    41  H    1.100003   2.133954   3.339216   2.823685   4.050568
    42  H    1.099790   2.134296   3.339581   2.825735   4.055901
    43  H    3.100318   2.224471   1.076800   3.270480   3.244901
    44  H    2.822285   2.154951   3.196641   1.015114   2.119722
    45  H    4.668645   3.300329   3.271008   2.166245   1.078199
    46  O    7.513859   6.031771   4.970547   5.688692   4.368901
    47  H    7.886297   6.381126   5.462698   5.833303   4.471385
    48  H    8.148293   6.695905   5.580446   6.431021   5.145087
    49  Ni   5.630798   4.171084   3.049295   4.036962   2.846920
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.799466   0.000000
    23  H    6.470091   1.775361   0.000000
    24  H    6.441759   1.773381   1.781767   0.000000
    25  H    6.896091   2.508398   2.527978   3.101850   0.000000
    26  H    6.900673   2.504901   3.104212   2.569416   1.758757
    27  H    4.634454   4.434669   3.051188   4.078874   2.969404
    28  H    5.040787   4.608453   4.466593   3.572342   3.745994
    29  H    2.780565   6.482856   5.684084   5.205181   5.371596
    30  H    6.473966   6.641167   5.037361   6.025680   7.153750
    31  H    7.788163   8.176528   6.676663   7.572997   8.884118
    32  H    6.406159   7.630299   6.113293   6.681389   8.315961
    33  H    6.944197   8.814597   7.103168   8.238846   8.811530
    34  H    6.894631   9.595947   7.915156   8.748385   9.786913
    35  H    4.401462   6.336520   4.563840   5.600538   5.932684
    36  H    5.273619  10.190948   8.479397   9.073524   9.949894
    37  H    3.183749   9.763953   8.133580   8.532459   9.059041
    38  H    4.459780  10.161907   9.014503   8.457269  10.208851
    39  H    4.448067   9.226672   8.323819   7.469293   9.364204
    40  H    5.532356  10.991986  10.051505   9.236527  11.060860
    41  H    4.301541  10.420025   9.524617   8.751600   9.984834
    42  H    4.310168  11.244183  10.123944   9.596271  10.768551
    43  H    2.180856   7.731161   6.454746   6.132088   7.532944
    44  H    3.183590  10.444093   9.355306   9.011515   9.376360
    45  H    2.173209   9.019422   7.804836   7.865015   7.577659
    46  O    3.764106   6.794768   5.243381   6.210340   5.348107
    47  H    4.141555   7.189457   5.768063   6.707672   5.445770
    48  H    4.469869   7.065684   5.437557   6.598662   5.763086
    49  Ni   1.921118   6.768916   5.255222   5.713645   5.694867
                   26         27         28         29         30
    26  H    0.000000
    27  H    4.021720   0.000000
    28  H    2.639880   4.221180   0.000000
    29  H    4.888987   4.255643   2.556229   0.000000
    30  H    7.906684   5.304767   8.100967   7.746982   0.000000
    31  H    9.603551   7.068622   9.768163   9.317616   1.777586
    32  H    8.776046   6.434368   8.562966   7.963974   1.790384
    33  H    9.772329   6.407314   9.719649   8.829587   2.547209
    34  H   10.501789   7.374290  10.124786   9.035999   3.124141
    35  H    6.784321   3.331958   6.562586   5.766000   2.631127
    36  H   10.492920   7.232497   9.511045   7.850311   4.735349
    37  H    9.449366   6.282669   8.018306   5.941318   5.911518
    38  H    9.766153   8.384715   7.784409   6.054267   7.799234
    39  H    8.660531   7.989655   6.575823   5.177378   8.111715
    40  H   10.372574   9.534220   8.178783   6.556567   9.401598
    41  H    9.291002   8.496097   6.819247   4.872165   9.703583
    42  H   10.314504   8.860944   7.975049   5.781869   9.445206
    43  H    7.299894   5.587167   5.534373   3.842639   5.866231
    44  H    9.063610   7.470998   6.669776   4.181337   9.538759
    45  H    7.660546   5.397584   5.689680   3.240936   8.238911
    46  O    6.308179   2.428533   5.794071   4.667603   5.369665
    47  H    6.435876   2.758316   5.896706   4.753554   6.318528
    48  H    6.877453   2.865600   6.602106   5.582101   4.919456
    49  Ni   6.143658   3.009085   4.964373   3.344252   5.289765
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.780518   0.000000
    33  H    2.501683   3.113983   0.000000
    34  H    2.513994   2.576083   1.768766   0.000000
    35  H    4.177089   3.589351   3.224930   4.048177   0.000000
    36  H    4.837705   4.059354   3.558871   2.596643   4.220624
    37  H    6.657301   5.548646   5.272144   4.867749   4.258407
    38  H    8.390564   6.667960   8.400921   7.390180   7.062632
    39  H    8.937660   7.165500   9.155445   8.357522   7.313816
    40  H   10.035008   8.282153  10.143955   9.144308   8.623696
    41  H   10.687209   8.985868  10.387071   9.742955   8.294665
    42  H   10.238262   8.597910   9.734915   8.936061   8.074136
    43  H    6.936392   5.285580   6.724956   6.248375   4.622954
    44  H   10.689723   9.209370   9.757488   9.449535   7.523516
    45  H    9.593889   8.369406   8.360049   8.495899   5.845012
    46  O    6.914423   6.301929   5.488133   6.400780   2.773528
    47  H    7.861560   7.278735   6.347303   7.299684   3.741296
    48  H    6.377117   5.986073   4.772479   5.859108   2.438841
    49  Ni   6.788375   5.714528   5.743710   6.144652   2.858690
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562963   0.000000
    38  H    5.740610   4.803377   0.000000
    39  H    6.972357   5.836195   1.782240   0.000000
    40  H    7.487112   6.362794   1.768057   1.768253   0.000000
    41  H    7.857485   6.006556   3.092129   2.534680   2.481636
    42  H    6.800941   5.020067   2.535256   3.092384   2.483775
    43  H    4.884991   3.595900   2.797591   2.786561   4.093088
    44  H    7.305177   4.885059   4.741561   4.742262   4.968554
    45  H    6.637955   4.180339   6.013802   6.006014   6.774519
    46  O    5.715740   4.515482   7.820290   7.893920   9.143336
    47  H    6.492748   5.078805   8.420162   8.440822   9.650163
    48  H    5.428478   4.624625   8.256607   8.463001   9.686344
    49  Ni   5.046476   3.457802   5.954571   5.969931   7.223355
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759580   0.000000
    43  H    3.840329   3.846093   0.000000
    44  H    2.853880   2.849520   4.228206   0.000000
    45  H    4.926139   4.931895   4.255712   2.562244   0.000000
    46  O    8.052941   7.978312   5.204533   6.472712   4.159486
    47  H    8.342451   8.318305   5.842063   6.510292   4.031269
    48  H    8.767265   8.567440   5.705611   7.229669   4.970513
    49  Ni   6.187169   6.169267   3.317742   4.937405   3.060791
                   46         47         48         49
    46  O    0.000000
    47  H    0.977038   0.000000
    48  H    0.971098   1.617933   0.000000
    49  Ni   1.933803   2.528944   2.625281   0.000000
 Stoichiometry    C15H26N6NiO(2+)
 Framework group  C1[X(C15H26N6NiO)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.894807    0.070916    2.162761
      2          6           0       -5.059026   -0.904208    0.958863
      3          6           0       -3.738724   -1.206936    0.304100
      4          6           0       -2.937817   -0.400632   -0.484631
      5          7           0       -2.988522   -2.379041    0.497739
      6          6           0       -1.790553   -2.271433   -0.148585
      7          7           0       -1.721638   -1.065414   -0.752279
      8          6           0        0.247566    4.813587    2.073082
      9          6           0        1.130192    4.917235    0.789512
     10          6           0        1.301951    3.582332    0.111126
     11          6           0        0.347109    2.658071   -0.277167
     12          7           0        2.527087    2.981215   -0.209978
     13          6           0        2.308859    1.763506   -0.799481
     14          7           0        0.986290    1.538039   -0.860643
     15          6           0        3.796418   -2.629594    2.707859
     16          6           0        3.678468   -3.244732    1.298254
     17          6           0        2.672348   -2.560139    0.409130
     18          6           0        1.820476   -1.478848    0.594469
     19          7           0        2.429340   -2.988009   -0.907374
     20          6           0        1.470615   -2.201278   -1.477510
     21          7           0        1.073454   -1.276572   -0.577757
     22          1           0       -5.872686    0.269923    2.614603
     23          1           0       -4.469239    1.028806    1.835925
     24          1           0       -4.244022   -0.352330    2.938844
     25          1           0       -5.726690   -0.449514    0.216029
     26          1           0       -5.546557   -1.830778    1.289755
     27          1           0       -3.165086    0.572445   -0.884492
     28          1           0       -3.310033   -3.202679    0.998535
     29          1           0       -1.035310   -3.039205   -0.156116
     30          1           0       -0.764733    4.442256    1.836432
     31          1           0        0.143881    5.806034    2.525156
     32          1           0        0.699718    4.140616    2.821252
     33          1           0        0.656417    5.623491    0.083353
     34          1           0        2.118247    5.343866    1.039072
     35          1           0       -0.724038    2.718384   -0.150888
     36          1           0        3.438852    3.410921   -0.084440
     37          1           0        3.087378    1.116704   -1.171554
     38          1           0        4.118946   -1.581835    2.665918
     39          1           0        2.845607   -2.682423    3.252173
     40          1           0        4.541520   -3.181682    3.288771
     41          1           0        3.407830   -4.307004    1.389582
     42          1           0        4.662728   -3.219166    0.808239
     43          1           0        1.688024   -0.874370    1.475696
     44          1           0        2.901706   -3.760972   -1.365471
     45          1           0        1.102117   -2.320158   -2.483785
     46          8           0       -1.278367    1.087070   -2.324362
     47          1           0       -1.570894    0.626417   -3.134813
     48          1           0       -1.262127    2.051786   -2.434318
     49         28           0       -0.205541    0.065546   -1.081329
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1984638      0.1838160      0.1217060
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       91 beta electrons
       nuclear repulsion energy      2233.5490291136 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13271 LenP2D=   52551.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.54D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Ni_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.995289    0.002344   -0.000115    0.096924 Ang=  11.13 deg.
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1159.75145354     A.U. after   16 cycles
            NFock= 16  Conv=0.54D-08     -V/T= 2.0637
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13271 LenP2D=   52551.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000243377   -0.000398449    0.000269834
      3        6           0.001054531    0.001002391    0.000430400
      4        6           0.001372700   -0.002454769   -0.000462532
      5        7          -0.002189032   -0.002007045   -0.002329919
      6        6          -0.001703707    0.000502721    0.000319388
      7        7           0.001165368    0.003150500    0.002928037
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000814274    0.002703611    0.001006116
     10        6           0.000447727   -0.002566502    0.003096857
     11        6           0.001334339    0.001393566   -0.004243995
     12        7          -0.001879766    0.001539055   -0.004839461
     13        6          -0.000144294    0.000504784   -0.001379387
     14        7          -0.004164991   -0.001393436    0.008790347
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000198680    0.000004514    0.000090178
     17        6           0.000524239    0.000237672   -0.001089898
     18        6          -0.000266167   -0.001772090    0.001677218
     19        7          -0.000337816    0.000326053    0.000656314
     20        6           0.000586914   -0.000470518    0.001449351
     21        7          -0.003444217    0.003700052   -0.000417977
     22        1           0.000076944    0.000247300   -0.000113372
     23        1           0.000134226   -0.000859137    0.000418725
     24        1          -0.000506996   -0.000085544   -0.000533638
     25        1           0.000471260   -0.000456848    0.000575227
     26        1           0.000211660    0.000535526    0.000034234
     27        1           0.000931682    0.000466298    0.001244905
     28        1          -0.000454477    0.001155925    0.000093972
     29        1          -0.000527012    0.000968516    0.000563906
     30        1           0.002409734    0.003971627    0.000478374
     31        1           0.000032541   -0.000766217    0.000151261
     32        1          -0.003407230    0.001288486   -0.002981445
     33        1           0.004040772   -0.000674745    0.002563153
     34        1          -0.002396131   -0.004194143    0.000310213
     35        1           0.001037455    0.000584353    0.000207752
     36        1          -0.000274155   -0.000487535    0.000467899
     37        1          -0.000325348   -0.000434377    0.001196352
     38        1           0.000041771   -0.000013722    0.000018143
     39        1           0.000052428   -0.000026783    0.000051937
     40        1          -0.000062585    0.000032808    0.000071849
     41        1          -0.000061988    0.000004616   -0.000044632
     42        1           0.000055665    0.000089954   -0.000071051
     43        1          -0.000353600    0.000258679   -0.000146808
     44        1          -0.000045579    0.000000979   -0.000076895
     45        1          -0.000075358    0.000084409   -0.000113313
     46        8          -0.005057465   -0.001477076   -0.002140309
     47        1          -0.001597354   -0.001417317    0.001558739
     48        1          -0.001158578    0.006220443   -0.001657239
     49       28           0.014351063   -0.006927427   -0.005797384
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.014351063 RMS     0.002233451

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.008054968 RMS     0.001187760
 Search for a local minimum.
 Step number   9 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    8    9
 DE= -2.54D-03 DEPred=-1.56D-03 R= 1.63D+00
 TightC=F SS=  1.41D+00  RLast= 8.79D-01 DXNew= 5.0454D+00 2.6370D+00
 Trust test= 1.63D+00 RLast= 8.79D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00108   0.00230   0.00230   0.00230   0.00716
     Eigenvalues ---    0.00763   0.00870   0.01218   0.01242   0.01382
     Eigenvalues ---    0.01431   0.01482   0.01616   0.01727   0.01836
     Eigenvalues ---    0.01853   0.01867   0.01904   0.01927   0.01963
     Eigenvalues ---    0.01992   0.02101   0.02134   0.02138   0.02249
     Eigenvalues ---    0.02281   0.02284   0.02329   0.02748   0.03277
     Eigenvalues ---    0.03532   0.03577   0.03883   0.04089   0.04144
     Eigenvalues ---    0.04752   0.05298   0.05344   0.05352   0.05369
     Eigenvalues ---    0.05377   0.05578   0.05580   0.05599   0.05618
     Eigenvalues ---    0.08151   0.09256   0.09318   0.09640   0.10329
     Eigenvalues ---    0.11370   0.12029   0.12574   0.12802   0.12879
     Eigenvalues ---    0.13353   0.14340   0.15480   0.15944   0.15957
     Eigenvalues ---    0.15966   0.15990   0.15993   0.15996   0.15997
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16002   0.16006   0.16038
     Eigenvalues ---    0.16092   0.16270   0.16960   0.20747   0.22030
     Eigenvalues ---    0.22392   0.22462   0.22667   0.22827   0.23005
     Eigenvalues ---    0.23301   0.23749   0.24081   0.24464   0.24813
     Eigenvalues ---    0.24898   0.27369   0.27741   0.28019   0.31691
     Eigenvalues ---    0.32066   0.32132   0.33709   0.33718   0.33761
     Eigenvalues ---    0.33829   0.33846   0.33997   0.34021   0.34023
     Eigenvalues ---    0.34087   0.34108   0.34155   0.34238   0.34254
     Eigenvalues ---    0.34386   0.35657   0.35952   0.36191   0.36261
     Eigenvalues ---    0.36329   0.36359   0.36833   0.39025   0.39255
     Eigenvalues ---    0.40452   0.42689   0.42838   0.43020   0.45300
     Eigenvalues ---    0.45417   0.45426   0.45573   0.45649   0.45919
     Eigenvalues ---    0.49468   0.49750   0.50109   0.52995   0.54084
     Eigenvalues ---    0.54378   0.54956   0.564231000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-3.83608442D-03 EMin= 1.08405800D-03
 Quartic linear search produced a step of  0.53773.
 Iteration  1 RMS(Cart)=  0.08544891 RMS(Int)=  0.00989500
 Iteration  2 RMS(Cart)=  0.03321730 RMS(Int)=  0.00084328
 Iteration  3 RMS(Cart)=  0.00099205 RMS(Int)=  0.00057918
 New curvilinear step failed, DQL= 8.16D-06 SP=-3.68D-01.
 ITry= 1 IFail=1 DXMaxC= 5.74D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08497443 RMS(Int)=  0.00831241
 Iteration  2 RMS(Cart)=  0.02705689 RMS(Int)=  0.00068384
 Iteration  3 RMS(Cart)=  0.00066950 RMS(Int)=  0.00055079
 New curvilinear step failed, DQL= 4.48D-06 SP=-3.52D-01.
 ITry= 2 IFail=1 DXMaxC= 5.49D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08468053 RMS(Int)=  0.00680579
 Iteration  2 RMS(Cart)=  0.02095263 RMS(Int)=  0.00057684
 Iteration  3 RMS(Cart)=  0.00041447 RMS(Int)=  0.00052399
 New curvilinear step failed, DQL= 2.27D-06 SP=-3.22D-01.
 ITry= 3 IFail=1 DXMaxC= 5.26D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08456936 RMS(Int)=  0.00543673
 Iteration  2 RMS(Cart)=  0.01499303 RMS(Int)=  0.00051310
 Iteration  3 RMS(Cart)=  0.00022537 RMS(Int)=  0.00049875
 New curvilinear step failed, DQL= 1.03D-06 SP=-2.76D-01.
 ITry= 4 IFail=1 DXMaxC= 5.03D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08464198 RMS(Int)=  0.00433531
 Iteration  2 RMS(Cart)=  0.00949125 RMS(Int)=  0.00047687
 Iteration  3 RMS(Cart)=  0.00009065 RMS(Int)=  0.00047504
 New curvilinear step failed, DQL= 5.39D-05 SP=-1.51D-03.
 ITry= 5 IFail=1 DXMaxC= 4.81D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08474814 RMS(Int)=  0.00373341
 Iteration  2 RMS(Cart)=  0.00597423 RMS(Int)=  0.00045257
 New curvilinear step failed, DQL= 2.14D-04 SP=-3.52D-02.
 ITry= 6 IFail=1 DXMaxC= 4.58D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08100559 RMS(Int)=  0.00335209
 Iteration  2 RMS(Cart)=  0.00526961 RMS(Int)=  0.00043183
 New curvilinear step failed, DQL= 1.38D-04 SP=-1.21D-01.
 ITry= 7 IFail=1 DXMaxC= 4.34D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07636851 RMS(Int)=  0.00295343
 Iteration  2 RMS(Cart)=  0.00459948 RMS(Int)=  0.00041264
 New curvilinear step failed, DQL= 1.07D-04 SP=-1.38D-01.
 ITry= 8 IFail=1 DXMaxC= 4.11D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07182100 RMS(Int)=  0.00258231
 Iteration  2 RMS(Cart)=  0.00398285 RMS(Int)=  0.00039488
 New curvilinear step failed, DQL= 8.22D-05 SP=-1.52D-01.
 ITry= 9 IFail=1 DXMaxC= 3.88D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06738125 RMS(Int)=  0.00223885
 Iteration  2 RMS(Cart)=  0.00342101 RMS(Int)=  0.00037852
 New curvilinear step failed, DQL= 6.23D-05 SP=-1.64D-01.
 ITry=10 IFail=1 DXMaxC= 3.64D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.02201237 RMS(Int)=  0.04014151 XScale=  5.00727434
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.02200965 RMS(Int)=  0.03018509 XScale=  2.50688588
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.02201419 RMS(Int)=  0.02031849 XScale=  1.67263765
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.02207141 RMS(Int)=  0.01061405 XScale=  1.25414791
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.02242646 RMS(Int)=  0.00235144 XScale=  0.99965275
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00383508 RMS(Int)=  0.00062163 XScale=  0.99523304
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00076702 RMS(Int)=  0.00190737 XScale=  0.99893911
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00015340 RMS(Int)=  0.00226198 XScale=  0.99951691
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00015364 RMS(Int)=  0.00217269 XScale=  0.99938530
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00015389 RMS(Int)=  0.00208361 XScale=  0.99925827
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00015415 RMS(Int)=  0.00199478 XScale=  0.99913620
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00015443 RMS(Int)=  0.00190623 XScale=  0.99901953
 RedQX1 iteration     3 Try  6 RMS(Cart)=  0.00015472 RMS(Int)=  0.00181803 XScale=  0.99890870
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00012377 RMS(Int)=  0.00183563 XScale=  0.99893114
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00002475 RMS(Int)=  0.00189209 XScale=  0.99900203
 RedQX1 iteration     5 Try  2 RMS(Cart)=  0.00002476 RMS(Int)=  0.00187795 XScale=  0.99898468
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00002456 RMS(Int)=  0.00187807 XScale=  0.99898482
 RedQX1 iteration     7 Try  1 RMS(Cart)=  0.00000491 RMS(Int)=  0.00188928 XScale=  0.99899859
 RedQX1 iteration     8 Try  1 RMS(Cart)=  0.00000098 RMS(Int)=  0.00189153 XScale=  0.99900134
 RedQX1 iteration     8 Try  2 RMS(Cart)=  0.00000098 RMS(Int)=  0.00189097 XScale=  0.99900065
 RedQX1 iteration     8 Try  3 RMS(Cart)=  0.00000098 RMS(Int)=  0.00189040 XScale=  0.99899997
 RedQX1 iteration     9 Try  1 RMS(Cart)=  0.00000098 RMS(Int)=  0.00189040 XScale=  0.99899997
 RedQX1 iteration    10 Try  1 RMS(Cart)=  0.00000020 RMS(Int)=  0.00189085 XScale=  0.99900052
 RedQX1 iteration    10 Try  2 RMS(Cart)=  0.00000020 RMS(Int)=  0.00189074 XScale=  0.99900038
 RedQX1 iteration    10 Try  3 RMS(Cart)=  0.00000020 RMS(Int)=  0.00189063 XScale=  0.99900024
 RedQX1 iteration    10 Try  4 RMS(Cart)=  0.00000020 RMS(Int)=  0.00189052 XScale=  0.99900011
 RedQX1 iteration    10 Try  5 RMS(Cart)=  0.00000020 RMS(Int)=  0.00189040 XScale=  0.99899997
 RedQX1 iteration    11 Try  1 RMS(Cart)=  0.00000020 RMS(Int)=  0.00189040 XScale=  0.99899997
 RedQX1 iteration    12 Try  1 RMS(Cart)=  0.00000004 RMS(Int)=  0.00189049 XScale=  0.99900008
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00003490 RMS(Int)=  0.00004858 XScale=  5.06099941
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00003488 RMS(Int)=  0.00003701 XScale=  2.53120390
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00003487 RMS(Int)=  0.00002575 XScale=  1.68795032
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00003485 RMS(Int)=  0.00001543 XScale=  1.26632283
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00003487 RMS(Int)=  0.00000977 XScale=  1.01330480
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000114 RMS(Int)=  0.00000977 XScale=  1.01335412
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522   0.00014  -0.00002   0.00000   0.00000  -6.39522
    Y1       -5.00425  -0.00024   0.00000   0.00000   0.00000  -5.00425
    Z1        5.81251   0.00055   0.00000   0.00000   0.00000   5.81251
    X8       -3.86642  -0.00093   0.00001   0.00000   0.00000  -3.86643
    Y8        7.95292   0.00233  -0.00001   0.00000   0.00000   7.95292
    Z8        5.10348   0.00134   0.00000   0.00000   0.00000   5.10348
   X15        9.87685  -0.00017   0.00001   0.00000   0.00001   9.87686
   Y15        0.52824   0.00000   0.00001   0.00000   0.00000   0.52824
   Z15        4.60240   0.00039   0.00000   0.00000   0.00000   4.60240
    R1        2.94410  -0.00080  -0.00039  -0.00288  -0.00232   2.94178
    R2        2.07010  -0.00021   0.00022  -0.00050  -0.00005   2.07005
    R3        2.07482  -0.00095   0.00126  -0.00138   0.00092   2.07573
    R4        2.07437  -0.00073   0.00099  -0.00117   0.00086   2.07523
    R5        2.84312   0.00032   0.00045   0.00070   0.00123   2.84434
    R6        2.07382  -0.00070   0.00134  -0.00084   0.00159   2.07540
    R7        2.07501  -0.00046   0.00139  -0.00024   0.00218   2.07719
    R8        2.61416  -0.00063   0.00161  -0.00068   0.00179   2.61595
    R9        2.65514  -0.00269   0.00113  -0.00442  -0.00067   2.65447
   R10        2.66757  -0.00031   0.00054   0.00031   0.00140   2.66897
   R11        2.03391  -0.00077   0.00151  -0.00132   0.00289   2.03681
   R12        2.58032  -0.00009   0.00067  -0.00068   0.00036   2.58068
   R13        1.92023  -0.00105   0.00121  -0.00129   0.00129   1.92152
   R14        2.55196  -0.00152   0.00210  -0.00141   0.00336   2.55531
   R15        2.03523  -0.00075   0.00125  -0.00102   0.00124   2.03647
   R16        3.62802  -0.00115  -0.00109   0.00249   0.00110   3.62912
   R17        2.95023  -0.00403   0.00519  -0.00900   0.00669   2.95692
   R18        2.08611  -0.00466   0.00741  -0.00665   0.01254   2.09864
   R19        2.07015  -0.00047   0.00054  -0.00090   0.00090   2.07105
   R20        2.08478  -0.00469   0.00705  -0.00714   0.01138   2.09616
   R21        2.84821  -0.00034   0.00161   0.00089   0.00301   2.85122
   R22        2.08891  -0.00480   0.00866  -0.00615   0.01447   2.10338
   R23        2.08774  -0.00473   0.00823  -0.00648   0.01385   2.10159
   R24        2.61627  -0.00126   0.00229  -0.00101   0.00106   2.61733
   R25        2.64926  -0.00085  -0.00060  -0.00145   0.00107   2.65033
   R26        2.67479  -0.00258   0.00308  -0.00205   0.00213   2.67693
   R27        2.04138  -0.00111   0.00175  -0.00288   0.00112   2.04249
   R28        2.58965  -0.00100   0.00091  -0.00087   0.00057   2.59022
   R29        1.91946  -0.00054   0.00051  -0.00070   0.00030   1.91976
   R30        2.53798  -0.00032   0.00056  -0.00017   0.00241   2.54039
   R31        2.03783  -0.00081   0.00094  -0.00130   0.00092   2.03875
   R32        3.60408  -0.00074  -0.00527   0.00696   0.00117   3.60525
   R33        2.91489  -0.00024   0.00058  -0.00018   0.00068   2.91558
   R34        2.07318  -0.00003   0.00001  -0.00004   0.00005   2.07323
   R35        2.07277   0.00001  -0.00005  -0.00001   0.00005   2.07282
   R36        2.06788  -0.00003  -0.00008  -0.00008  -0.00010   2.06778
   R37        2.84809   0.00022  -0.00118   0.00014  -0.00129   2.84680
   R38        2.07870  -0.00003   0.00008  -0.00023  -0.00009   2.07862
   R39        2.07830   0.00012  -0.00003   0.00019   0.00026   2.07856
   R40        2.62476   0.00094   0.00024   0.00102   0.00072   2.62549
   R41        2.65593  -0.00087  -0.00077  -0.00133  -0.00186   2.65407
   R42        2.65442   0.00082  -0.00125   0.00163  -0.00003   2.65440
   R43        2.03486   0.00009  -0.00005   0.00028   0.00032   2.03518
   R44        2.57943  -0.00056   0.00141  -0.00085   0.00089   2.58032
   R45        1.91829   0.00001   0.00004  -0.00001   0.00012   1.91841
   R46        2.55104  -0.00067  -0.00170  -0.00188  -0.00347   2.54758
   R47        2.03750   0.00010  -0.00001   0.00037   0.00044   2.03794
   R48        3.63039  -0.00313   0.00321  -0.01131  -0.00795   3.62243
   R49        1.84633  -0.00035   0.00041   0.00030   0.00353   1.84986
   R50        1.83511   0.00581   0.00023   0.00803   0.01339   1.84849
   R51        3.65436   0.00805  -0.02432   0.03570   0.01325   3.66761
    A1        1.91596   0.00016  -0.00090   0.00058  -0.00078   1.91518
    A2        1.93573   0.00022   0.00048   0.00165   0.00236   1.93809
    A3        1.94711  -0.00023  -0.00142  -0.00164  -0.00298   1.94413
    A4        1.88630  -0.00021  -0.00012  -0.00141  -0.00152   1.88478
    A5        1.88352   0.00005   0.00169   0.00089   0.00274   1.88626
    A6        1.89342   0.00000   0.00034  -0.00011   0.00024   1.89366
    A7        1.94952   0.00061   0.00017   0.00082   0.00035   1.94987
    A8        1.90484  -0.00037   0.00111  -0.00067   0.00048   1.90531
    A9        1.91994  -0.00002  -0.00150   0.00001  -0.00104   1.91891
   A10        1.89937   0.00012   0.00254   0.00363   0.00633   1.90570
   A11        1.92943  -0.00041  -0.00238  -0.00279  -0.00516   1.92426
   A12        1.85822   0.00004   0.00017  -0.00102  -0.00087   1.85734
   A13        2.26390   0.00166  -0.00120   0.00697   0.00463   2.26852
   A14        2.18516  -0.00092   0.00107  -0.00362  -0.00253   2.18263
   A15        1.82935  -0.00071   0.00095  -0.00265  -0.00076   1.82859
   A16        1.90966   0.00140  -0.00126   0.00371   0.00166   1.91132
   A17        2.23513  -0.00054   0.00215  -0.00078   0.00189   2.23702
   A18        2.13797  -0.00085  -0.00096  -0.00263  -0.00335   2.13463
   A19        1.91502   0.00013  -0.00013   0.00168   0.00076   1.91579
   A20        2.18360  -0.00033  -0.00017  -0.00137  -0.00072   2.18288
   A21        2.18310   0.00023  -0.00011   0.00090   0.00061   2.18372
   A22        1.90366   0.00106  -0.00061   0.00169   0.00088   1.90454
   A23        2.16804  -0.00010  -0.00045   0.00091  -0.00014   2.16790
   A24        2.21147  -0.00096   0.00112  -0.00257  -0.00076   2.21070
   A25        1.86695  -0.00186   0.00107  -0.00417  -0.00250   1.86446
   A26        2.02132   0.00105  -0.00772   0.00552  -0.00427   2.01704
   A27        2.26921   0.00120   0.01621   0.01482   0.03089   2.30010
   A28        1.94391  -0.00023   0.00328   0.00062   0.00586   1.94977
   A29        1.90991   0.00097  -0.00343   0.00402  -0.00398   1.90593
   A30        1.94589  -0.00060  -0.00112  -0.00392  -0.00314   1.94275
   A31        1.88222  -0.00041  -0.00156  -0.00340  -0.00465   1.87757
   A32        1.89233   0.00037   0.00053   0.00146   0.00218   1.89451
   A33        1.88763  -0.00011   0.00230   0.00122   0.00367   1.89130
   A34        1.95593   0.00095  -0.00490   0.00263  -0.00818   1.94775
   A35        1.90216  -0.00062   0.00300  -0.00416   0.00159   1.90375
   A36        1.92361  -0.00043  -0.00084  -0.00191  -0.00008   1.92353
   A37        1.90412  -0.00009   0.00556   0.00205   0.00801   1.91213
   A38        1.91960  -0.00004  -0.00322   0.00177  -0.00141   1.91819
   A39        1.85552   0.00019   0.00092  -0.00057   0.00066   1.85617
   A40        2.26388   0.00097   0.00394   0.00685   0.00922   2.27310
   A41        2.19252  -0.00072  -0.00410  -0.00416  -0.00719   2.18533
   A42        1.82577  -0.00023  -0.00019  -0.00169  -0.00156   1.82421
   A43        1.90968   0.00081  -0.00007   0.00323   0.00231   1.91199
   A44        2.23167  -0.00058   0.00343  -0.00332  -0.00012   2.23156
   A45        2.14140  -0.00026  -0.00266  -0.00081  -0.00277   2.13864
   A46        1.91811  -0.00030   0.00038   0.00121   0.00116   1.91927
   A47        2.18308  -0.00007  -0.00136  -0.00128  -0.00243   2.18065
   A48        2.17977   0.00044   0.00073   0.00241   0.00287   2.18265
   A49        1.90242   0.00010   0.00102   0.00054   0.00070   1.90312
   A50        2.17296   0.00012  -0.00068   0.00072   0.00009   2.17306
   A51        2.20748  -0.00022  -0.00002  -0.00113  -0.00053   2.20695
   A52        1.86824  -0.00033  -0.00131  -0.00193  -0.00230   1.86594
   A53        1.95675   0.00174   0.00253   0.01687   0.01782   1.97457
   A54        2.41927  -0.00120   0.00259  -0.00417  -0.00261   2.41666
   A55        1.94809   0.00001  -0.00023  -0.00034  -0.00052   1.94757
   A56        1.94765   0.00002   0.00001  -0.00021  -0.00022   1.94743
   A57        1.91346   0.00012  -0.00006   0.00120   0.00112   1.91457
   A58        1.89633   0.00000   0.00029   0.00038   0.00065   1.89698
   A59        1.87754  -0.00007   0.00004  -0.00033  -0.00032   1.87722
   A60        1.87812  -0.00009  -0.00004  -0.00073  -0.00072   1.87740
   A61        1.99217   0.00034  -0.00309  -0.00061  -0.00446   1.98771
   A62        1.90504   0.00000   0.00068  -0.00013   0.00092   1.90596
   A63        1.90653  -0.00014   0.00021   0.00015   0.00044   1.90697
   A64        1.90010  -0.00015   0.00159   0.00040   0.00219   1.90230
   A65        1.90078  -0.00011   0.00060   0.00016   0.00101   1.90180
   A66        1.85420   0.00006   0.00024   0.00008   0.00021   1.85442
   A67        2.32447   0.00085  -0.00221  -0.00004  -0.00322   2.32125
   A68        2.12909  -0.00069   0.00290   0.00047   0.00429   2.13338
   A69        1.82962  -0.00016  -0.00067  -0.00044  -0.00107   1.82855
   A70        1.90384  -0.00031   0.00109  -0.00093   0.00028   1.90412
   A71        2.24165   0.00056  -0.00079   0.00236   0.00147   2.24312
   A72        2.13732  -0.00023  -0.00047  -0.00110  -0.00168   2.13564
   A73        1.91477   0.00031  -0.00053   0.00130   0.00061   1.91538
   A74        2.18227  -0.00007   0.00033   0.00035   0.00076   2.18303
   A75        2.18612  -0.00024   0.00019  -0.00167  -0.00144   2.18468
   A76        1.89975   0.00052   0.00063  -0.00024   0.00013   1.89988
   A77        2.17284  -0.00020  -0.00012   0.00029   0.00026   2.17310
   A78        2.21058  -0.00033  -0.00052  -0.00002  -0.00038   2.21020
   A79        1.87666  -0.00036  -0.00058   0.00058   0.00012   1.87678
   A80        2.30961   0.00010  -0.01780  -0.01420  -0.03365   2.27596
   A81        2.09405   0.00028   0.01749   0.01435   0.03314   2.12719
   A82        1.96001   0.00037  -0.00026   0.00153   0.00114   1.96116
   A83        2.03783   0.00143   0.00931   0.01656   0.02383   2.06165
   A84        2.19973  -0.00189  -0.03233  -0.02710  -0.06512   2.13461
   A85        2.76106  -0.00264   0.02108  -0.02413  -0.00423   2.75683
   A86        1.64012  -0.00053  -0.00350   0.00084  -0.00158   1.63855
   A87        1.55405   0.00085  -0.00821   0.00211  -0.00672   1.54732
   A88        1.66394   0.00131  -0.00119   0.00478   0.00245   1.66640
   A89        1.58402  -0.00171   0.00352  -0.00782  -0.00334   1.58068
   A90        2.70661   0.00322   0.00028   0.02800   0.02851   2.73512
    D1        3.14093   0.00011   0.00723   0.00104   0.00821  -3.13404
    D2        1.03991  -0.00018   0.00322  -0.00358  -0.00025   1.03966
    D3       -0.99282   0.00000   0.00322  -0.00196   0.00111  -0.99171
    D4        1.05764   0.00013   0.00765   0.00138   0.00912   1.06675
    D5       -1.04338  -0.00016   0.00364  -0.00324   0.00065  -1.04273
    D6       -3.07611   0.00002   0.00364  -0.00162   0.00202  -3.07409
    D7       -1.05522   0.00014   0.00785   0.00149   0.00922  -1.04600
    D8        3.12694  -0.00015   0.00383  -0.00313   0.00076   3.12770
    D9        1.09422   0.00003   0.00383  -0.00151   0.00212   1.09634
   D10       -1.25573   0.00027   0.07804   0.05081   0.12931  -1.12642
   D11        1.76461   0.00054   0.08780   0.05951   0.14760   1.91221
   D12        0.84849   0.00027   0.08121   0.05290   0.13436   0.98285
   D13       -2.41436   0.00054   0.09097   0.06160   0.15265  -2.26172
   D14        2.88341   0.00015   0.08157   0.05222   0.13408   3.01749
   D15       -0.37944   0.00042   0.09133   0.06092   0.15237  -0.22707
   D16        3.02925   0.00014   0.00700   0.00801   0.01475   3.04399
   D17       -0.14336   0.00030   0.00456   0.01901   0.02354  -0.11982
   D18       -0.00993  -0.00004  -0.00129   0.00086  -0.00054  -0.01047
   D19        3.10065   0.00012  -0.00373   0.01186   0.00824   3.10890
   D20       -3.04390   0.00006  -0.01509   0.00367  -0.01105  -3.05496
   D21        0.15346  -0.00055  -0.00606  -0.01963  -0.02542   0.12803
   D22        0.00129   0.00042  -0.00748   0.01120   0.00380   0.00509
   D23       -3.08454  -0.00019   0.00155  -0.01210  -0.01057  -3.09511
   D24        0.01510  -0.00037   0.00959  -0.01259  -0.00290   0.01220
   D25       -2.66272  -0.00134  -0.01139  -0.04412  -0.05488  -2.71760
   D26       -3.09754  -0.00052   0.01181  -0.02289  -0.01118  -3.10872
   D27        0.50782  -0.00149  -0.00917  -0.05441  -0.06316   0.44466
   D28        0.00820  -0.00067   0.01387  -0.01960  -0.00579   0.00241
   D29       -3.13839  -0.00031   0.00248  -0.01220  -0.00987   3.13492
   D30        3.09404  -0.00008   0.00484   0.00360   0.00854   3.10258
   D31       -0.05254   0.00028  -0.00656   0.01100   0.00445  -0.04809
   D32       -0.01407   0.00064  -0.01420   0.01954   0.00528  -0.00880
   D33        2.57387   0.00153   0.00044   0.05246   0.05345   2.62732
   D34        3.13267   0.00027  -0.00247   0.01190   0.00949  -3.14103
   D35       -0.56257   0.00116   0.01217   0.04481   0.05766  -0.50491
   D36        0.71974  -0.00021  -0.02693   0.01120  -0.01538   0.70436
   D37        2.72906  -0.00111  -0.01508  -0.00241  -0.01775   2.71131
   D38       -0.84478   0.00218  -0.01654   0.02619   0.00999  -0.83480
   D39       -1.82910  -0.00046  -0.04590  -0.02202  -0.06851  -1.89761
   D40        0.18022  -0.00136  -0.03405  -0.03562  -0.07089   0.10934
   D41        2.88956   0.00193  -0.03551  -0.00702  -0.04315   2.84641
   D42       -1.05340   0.00009  -0.00473  -0.00143  -0.00787  -1.06127
   D43        1.05586   0.00016   0.00116   0.00002  -0.00200   1.05386
   D44        3.08586  -0.00021   0.00354  -0.00416  -0.00033   3.08553
   D45       -3.13285   0.00011  -0.00264  -0.00018  -0.00317  -3.13602
   D46       -1.02358   0.00019   0.00325   0.00127   0.00270  -1.02088
   D47        1.00641  -0.00019   0.00563  -0.00292   0.00437   1.01079
   D48        1.06291  -0.00002  -0.00254  -0.00186  -0.00317   1.05973
   D49       -3.11101   0.00006   0.00334  -0.00041   0.00269  -3.10832
   D50       -1.08101  -0.00032   0.00572  -0.00460   0.00437  -1.07665
   D51        0.89909  -0.00066  -0.14605  -0.10510  -0.25190   0.64718
   D52       -2.18653  -0.00128  -0.13392  -0.13271  -0.26688  -2.45341
   D53       -1.20905  -0.00043  -0.15046  -0.10296  -0.25402  -1.46307
   D54        1.98852  -0.00105  -0.13833  -0.13057  -0.26900   1.71952
   D55        3.04527  -0.00058  -0.15297  -0.10445  -0.25865   2.78663
   D56       -0.04035  -0.00121  -0.14084  -0.13206  -0.27362  -0.31396
   D57       -3.12604   0.00095  -0.01731   0.01494  -0.00144  -3.12748
   D58       -0.01571  -0.00030  -0.00047  -0.01774  -0.01781  -0.03353
   D59       -0.03146   0.00145  -0.02758   0.03800   0.01097  -0.02049
   D60        3.07887   0.00021  -0.01074   0.00532  -0.00540   3.07346
   D61        3.12482  -0.00087   0.01573  -0.01491  -0.00011   3.12471
   D62       -0.08561   0.00029   0.01167   0.02140   0.03254  -0.05307
   D63        0.02772  -0.00141   0.02529  -0.03712  -0.01227   0.01545
   D64        3.10048  -0.00024   0.02123  -0.00081   0.02038   3.12085
   D65        0.02445  -0.00102   0.02046  -0.02592  -0.00593   0.01852
   D66        2.92712  -0.00065   0.03172   0.00519   0.03613   2.96324
   D67       -3.08781   0.00015   0.00440   0.00479   0.00935  -3.07846
   D68       -0.18515   0.00053   0.01567   0.03591   0.05141  -0.13374
   D69       -0.01347   0.00081  -0.01346   0.02231   0.00904  -0.00442
   D70        3.10240   0.00085  -0.00394   0.02747   0.02414   3.12655
   D71       -3.08638  -0.00033  -0.00932  -0.01374  -0.02339  -3.10978
   D72        0.02949  -0.00028   0.00020  -0.00858  -0.00829   0.02119
   D73       -0.00651   0.00013  -0.00411   0.00205  -0.00191  -0.00842
   D74       -2.81007  -0.00114  -0.01968  -0.04692  -0.06523  -2.87530
   D75       -3.12174   0.00008  -0.01385  -0.00328  -0.01739  -3.13913
   D76        0.35788  -0.00119  -0.02942  -0.05225  -0.08071   0.27717
   D77       -0.44467  -0.00029   0.03924  -0.00762   0.03241  -0.41226
   D78       -2.44984   0.00096   0.02758   0.00697   0.03555  -2.41428
   D79        1.11408  -0.00223   0.02668  -0.02108   0.00633   1.12041
   D80        2.34762   0.00073   0.05481   0.04041   0.09559   2.44321
   D81        0.34245   0.00198   0.04315   0.05500   0.09874   0.44119
   D82       -2.37682  -0.00121   0.04225   0.02696   0.06951  -2.30731
   D83       -1.06531   0.00002   0.00133   0.00097   0.00234  -1.06297
   D84        3.08753  -0.00002   0.00088   0.00097   0.00189   3.08942
   D85        1.06703  -0.00001   0.00011   0.00086   0.00089   1.06792
   D86        1.06032   0.00004   0.00155   0.00106   0.00265   1.06297
   D87       -1.07002   0.00000   0.00110   0.00107   0.00220  -1.06782
   D88       -3.09052   0.00002   0.00033   0.00096   0.00120  -3.08932
   D89        3.13932   0.00002   0.00146   0.00080   0.00234  -3.14153
   D90        1.00897  -0.00002   0.00101   0.00081   0.00189   1.01086
   D91       -1.01153   0.00000   0.00024   0.00070   0.00089  -1.01064
   D92        0.00115  -0.00011  -0.00076  -0.00139  -0.00232  -0.00117
   D93       -3.13832  -0.00007  -0.00506   0.00459  -0.00075  -3.13907
   D94        2.13421   0.00001  -0.00080  -0.00168  -0.00256   2.13164
   D95       -1.00527   0.00004  -0.00511   0.00429  -0.00099  -1.00626
   D96       -2.13434  -0.00007   0.00066  -0.00128  -0.00057  -2.13491
   D97        1.00937  -0.00003  -0.00365   0.00470   0.00100   1.01037
   D98       -3.12659  -0.00054   0.00528  -0.00901  -0.00405  -3.13064
   D99       -0.01426   0.00013  -0.00509   0.00398  -0.00126  -0.01552
   D100       0.01314  -0.00057   0.00908  -0.01426  -0.00542   0.00773
   D101       3.12547   0.00010  -0.00130  -0.00126  -0.00263   3.12284
   D102       3.13448   0.00024  -0.00023   0.00261   0.00270   3.13718
   D103      -0.01474   0.00009  -0.00385  -0.00006  -0.00384  -0.01858
   D104      -0.00552   0.00026  -0.00346   0.00711   0.00390  -0.00162
   D105       3.12845   0.00012  -0.00708   0.00445  -0.00265   3.12580
   D106      -0.01627   0.00068  -0.01159   0.01650   0.00507  -0.01119
   D107      -3.07398   0.00044   0.00342   0.00493   0.00842  -3.06556
   D108      -3.13070   0.00004  -0.00195   0.00436   0.00243  -3.12826
   D109       0.09478  -0.00020   0.01306  -0.00720   0.00578   0.10056
   D110      -0.00447   0.00015  -0.00368   0.00295  -0.00087  -0.00534
   D111       3.14157  -0.00020  -0.00287  -0.00487  -0.00807   3.13351
   D112      -3.13842   0.00030  -0.00004   0.00562   0.00567  -3.13274
   D113       0.00763  -0.00006   0.00076  -0.00221  -0.00153   0.00610
   D114       0.01258  -0.00050   0.00926  -0.01179  -0.00255   0.01003
   D115       3.08260  -0.00030  -0.00477  -0.00345  -0.00918   3.07342
   D116      -3.13359  -0.00014   0.00844  -0.00375   0.00485  -3.12874
   D117      -0.06357   0.00006  -0.00560   0.00459  -0.00179  -0.06535
   D118      -1.76933   0.00173  -0.02833   0.03767   0.00948  -1.75985
   D119       1.02775  -0.00084  -0.00724   0.01358   0.00520   1.03295
   D120       2.83324  -0.00015  -0.00111   0.02220   0.02100   2.85424
   D121       1.46463   0.00149  -0.01120   0.02568   0.01510   1.47973
   D122      -2.02147  -0.00107   0.00989   0.00159   0.01081  -2.01066
   D123      -0.21598  -0.00039   0.01602   0.01021   0.02661  -0.18937
   D124      -1.15028   0.00001   0.03444   0.03220   0.06634  -1.08394
   D125       2.37187   0.00263   0.01340   0.05626   0.07036   2.44223
   D126       0.54923   0.00144   0.00831   0.04611   0.05462   0.60385
   D127       2.45958   0.00006   0.10571   0.05389   0.15587   2.61545
   D128      -0.30146   0.00268   0.08467   0.07794   0.15990  -0.14156
   D129      -2.12410   0.00148   0.07958   0.06779   0.14416  -1.97994
         Item               Value     Threshold  Converged?
 Maximum Force            0.008055     0.000450     NO 
 RMS     Force            0.001194     0.000300     NO 
 Maximum Displacement     0.585901     0.001800     NO 
 RMS     Displacement     0.110161     0.001200     NO 
 Predicted change in Energy=-2.642026D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384206   -2.648134    3.075850
      2          6           0       -3.056022   -3.579051    1.872073
      3          6           0       -1.925667   -3.035783    1.039805
      4          6           0       -1.853457   -1.877141    0.285733
      5          7           0       -0.636405   -3.589085    0.970541
      6          6           0        0.169549   -2.788691    0.212407
      7          7           0       -0.543298   -1.723662   -0.218921
      8          6           0       -2.046024    4.208505    2.700645
      9          6           0       -1.367710    4.863610    1.451999
     10          6           0       -0.608987    3.847144    0.634918
     11          6           0       -0.908441    2.525466    0.348908
     12          7           0        0.632398    4.067309    0.020520
     13          6           0        1.045001    2.929082   -0.622107
     14          7           0        0.121905    1.967575   -0.447213
     15          6           0        5.226607    0.279531    2.435484
     16          6           0        5.325573   -0.295072    1.007043
     17          6           0        4.007520   -0.352113    0.279781
     18          6           0        2.713312    0.007773    0.634457
     19          7           0        3.895311   -0.847211   -1.029733
     20          6           0        2.592991   -0.786879   -1.435650
     21          7           0        1.847987   -0.275850   -0.435029
     22          1           0       -4.203972   -3.077061    3.662328
     23          1           0       -3.697890   -1.653462    2.731209
     24          1           0       -2.516700   -2.529657    3.738693
     25          1           0       -3.949986   -3.683313    1.242688
     26          1           0       -2.811450   -4.587760    2.233917
     27          1           0       -2.641559   -1.175759    0.065104
     28          1           0       -0.356429   -4.472357    1.389320
     29          1           0        1.208850   -2.991238    0.011993
     30          1           0       -2.778734    3.427126    2.407529
     31          1           0       -2.589159    4.977992    3.261012
     32          1           0       -1.293225    3.751160    3.374844
     33          1           0       -2.150890    5.339735    0.820461
     34          1           0       -0.683348    5.680211    1.770753
     35          1           0       -1.755589    1.948169    0.691379
     36          1           0        1.134468    4.950464    0.023224
     37          1           0        1.962678    2.842236   -1.182696
     38          1           0        4.853039    1.311067    2.430644
     39          1           0        4.570923   -0.328759    3.070489
     40          1           0        6.218020    0.289685    2.898431
     41          1           0        5.753122   -1.307487    1.053136
     42          1           0        6.031642    0.310803    0.420336
     43          1           0        2.362510    0.416589    1.567017
     44          1           0        4.668489   -1.186142   -1.593566
     45          1           0        2.240129   -1.100187   -2.405362
     46          8           0       -1.703458    0.285807   -1.595873
     47          1           0       -1.871431   -0.291233   -2.368574
     48          1           0       -2.157721    1.148923   -1.670132
     49         28           0       -0.024687    0.075702   -0.644900
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.556724   0.000000
     3  C    2.534381   1.505162   0.000000
     4  C    3.274504   2.618995   1.384301   0.000000
     5  N    3.587217   2.582133   1.404684   2.209282   0.000000
     6  C    4.565987   3.712610   2.266180   2.220102   1.365635
     7  N    4.447575   3.758791   2.284075   1.412356   2.214338
     8  C    6.996071   7.896370   7.433208   6.550112   8.110653
     9  C    7.945404   8.620057   7.929794   6.858123   8.497921
    10  C    7.473194   7.916244   7.019421   5.868397   7.443850
    11  C    6.350729   6.648103   5.695576   4.503332   6.152087
    12  N    8.400317   8.689046   7.618173   6.448744   7.818745
    13  C    8.024842   8.086725   6.867782   5.685509   6.917381
    14  N    6.783035   6.800248   5.606904   4.384189   5.784595
    15  C    9.117423   9.154673   8.005888   7.707138   7.175455
    16  C    9.256193   9.043447   7.751971   7.386589   6.811537
    17  C    8.229662   7.927305   6.556099   6.056138   5.702734
    18  C    7.084770   6.905231   5.563063   4.952766   4.926555
    19  N    8.549299   8.012769   6.554130   5.986614   5.661751
    20  C    7.716527   7.116784   5.621719   4.891087   4.906232
    21  N    6.732744   6.346902   4.902329   4.096867   4.373255
    22  H    1.095423   2.185131   3.474192   4.285571   4.498380
    23  H    1.098430   2.204088   2.812905   3.071208   4.027317
    24  H    1.098164   2.208249   2.808821   3.576115   3.510066
    25  H    2.179951   1.098257   2.135024   2.928046   3.326074
    26  H    2.190673   1.099200   2.149220   3.472841   2.706343
    27  H    3.432784   3.035248   2.218611   1.077831   3.265670
    28  H    3.916581   2.884241   2.156017   3.192826   1.016824
    29  H    5.531826   4.689836   3.299027   3.270148   2.163608
    30  H    6.141827   7.032078   6.660901   5.787350   7.475409
    31  H    7.669693   8.681596   8.342337   7.509088   9.080436
    32  H    6.738885   7.687508   7.205206   6.444707   7.751858
    33  H    8.391299   9.026068   8.381417   7.242769   9.057595
    34  H    8.852075   9.558963   8.834376   7.790251   9.303891
    35  H    5.428084   5.799597   4.999010   3.848003   5.656119
    36  H    9.352841   9.681481   8.612665   7.457399   8.772531
    37  H    8.767471   8.703557   7.389848   6.244333   7.263164
    38  H    9.162084   9.315498   8.171927   7.729321   7.501826
    39  H    8.286350   8.376807   7.325117   7.171123   6.492748
    40  H   10.043156  10.100910   8.990709   8.756144   8.108314
    41  H    9.454072   9.134095   7.870895   7.666385   6.785173
    42  H   10.220825   9.991203   8.654602   8.184131   7.744333
    43  H    6.685346   6.739339   5.530397   4.967622   5.039316
    44  H    9.422672   8.797996   7.337486   6.822391   6.363228
    45  H    8.004559   7.245028   5.741913   4.960151   5.085841
    46  O    5.766968   5.365931   4.246074   2.870765   4.768634
    47  H    6.122517   5.495097   4.376362   3.092050   4.852917
    48  H    6.200504   5.975609   4.990929   3.615944   5.633496
    49  Ni   5.705228   5.374139   4.016627   2.832680   4.051482
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.352214   0.000000
     8  C    7.749893   6.780314   0.000000
     9  C    7.903003   6.845712   1.564733   0.000000
    10  C    6.694695   5.636243   2.542221   1.508802   0.000000
    11  C    5.424110   4.302424   3.107633   2.625767   1.385030
    12  N    6.874285   5.913961   3.791695   2.585277   1.402495
    13  C    5.844293   4.932877   4.715086   3.723639   2.271261
    14  N    4.802024   3.757638   4.430654   3.770010   2.288666
    15  C    6.319011   6.659613   8.270327   8.091108   7.072768
    16  C    5.782228   6.163400   8.802894   8.462271   7.246753
    17  C    4.546590   4.779100   7.956458   7.580960   6.250761
    18  C    3.803823   3.785714   6.675820   6.395488   5.077248
    19  N    4.381046   4.596393   8.647280   8.153027   6.715410
    20  C    3.549143   3.492034   7.973911   7.480220   6.001174
    21  N    3.090420   2.803766   6.716041   6.349459   4.917376
    22  H    5.577885   5.504209   7.659049   8.716891   8.368617
    23  H    4.752914   4.319681   6.090340   7.038347   6.647738
    24  H    4.440464   4.495181   6.833879   7.823653   7.344139
    25  H    4.339631   4.193097   8.248121   8.930949   8.260717
    26  H    4.026104   4.400453   8.841832   9.592923   8.863140
    27  H    3.244315   2.187137   6.024204   6.326148   5.448449
    28  H    2.120497   3.190091   8.940451   9.390788   8.357452
    29  H    1.077654   2.174877   8.346218   8.391121   7.103241
    30  H    7.221311   6.198874   1.110555   2.228792   2.833085
    31  H    8.787823   7.823532   1.095955   2.185760   3.477969
    32  H    7.410154   6.591754   1.109241   2.222707   2.825702
    33  H    8.474992   7.318213   2.196763   1.113062   2.154001
    34  H    8.653218   7.667838   2.210770   1.112111   2.157726
    35  H    5.135505   3.972485   3.038193   3.037892   2.219007
    36  H    7.801370   6.886036   4.223105   2.882679   2.152003
    37  H    6.071982   5.296811   5.746018   4.703089   3.305604
    38  H    6.607849   6.734258   7.487665   7.230216   6.284110
    39  H    5.795860   6.238688   8.031658   8.052798   7.085311
    40  H    7.298981   7.712772   9.148262   8.975313   8.024152
    41  H    5.837558   6.437098   9.693665   9.431213   8.198876
    42  H    6.634322   6.912129   9.254220   8.748873   7.526600
    43  H    4.113134   4.026657   5.924434   5.805494   4.633283
    44  H    5.105895   5.416760   9.624300   9.072522   7.625737
    45  H    3.740463   3.593982   8.522008   7.966342   6.468141
    46  O    4.028718   2.698136   5.827948   5.509857   4.342513
    47  H    4.130903   2.904617   6.780494   6.436064   5.266963
    48  H    4.946205   3.600572   5.336404   4.916372   3.871980
    49  Ni   2.996239   1.920449   5.688456   5.396736   4.025310
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204383   0.000000
    13  C    2.218493   1.370683   0.000000
    14  N    1.416568   2.210941   1.344317   0.000000
    15  C    6.858341   6.425424   5.818489   6.100608   0.000000
    16  C    6.873974   6.483016   5.601125   5.857695   1.542857
    17  C    5.696659   5.566863   4.511781   4.583392   2.555817
    18  C    4.420115   4.602929   3.591137   3.424358   3.103901
    19  N    6.029232   5.991839   4.748770   4.743516   3.879384
    20  C    5.139680   5.433921   4.106883   3.830181   4.801962
    21  N    4.007471   4.533014   3.309286   2.830629   4.468039
    22  H    7.295724   9.364575   9.054383   7.813443  10.085023
    23  H    5.560559   7.669840   7.398611   6.148586   9.136222
    24  H    6.295348   8.201316   7.842201   6.686490   8.339586
    25  H    6.971282   9.086478   8.494182   7.167189  10.066616
    26  H    7.600835   9.574416   8.918072   7.665863   9.399017
    27  H    4.096744   6.181468   5.559919   4.216605   8.345335
    28  H    7.096246   8.705015   7.796868   6.713746   7.405754
    29  H    5.918653   7.082051   5.956435   5.097268   5.719581
    30  H    2.923852   4.212300   4.903845   4.323604   8.601955
    31  H    4.161736   4.659244   5.699453   5.492123   9.156595
    32  H    3.287351   3.880653   4.703056   4.448808   7.445994
    33  H    3.112258   3.163173   4.255111   4.259584   9.090733
    34  H    3.467668   2.719550   4.035056   4.399031   8.033479
    35  H    1.080841   3.262405   3.245110   2.195849   7.387646
    36  H    3.187501   1.015896   2.123780   3.184999   6.661997
    37  H    3.269477   2.172137   1.078857   2.166659   5.505626
    38  H    6.245242   5.587430   5.141830   5.576441   1.097106
    39  H    6.751077   6.643772   6.056478   6.118916   1.096891
    40  H    7.892099   7.331575   6.791225   7.153409   1.094222
    41  H    7.717765   7.495102   6.551440   6.684885   2.169500
    42  H    7.285231   6.589615   5.727885   6.198590   2.170226
    43  H    4.078024   4.325818   3.583395   3.388656   2.996009
    44  H    6.975055   6.818655   5.568525   5.650795   4.323533
    45  H    5.535780   5.930659   4.565450   4.210983   5.852901
    46  O    3.070879   4.729557   3.935625   2.734907   8.017336
    47  H    4.030614   5.565413   4.682537   3.573126   8.589930
    48  H    2.744466   4.377219   3.811135   2.713378   8.493540
    49  Ni   2.787476   4.099692   3.047381   1.907814   6.091502
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506462   0.000000
    18  C    2.656020   1.389348   0.000000
    19  N    2.549306   1.404471   2.213063   0.000000
    20  C    3.698057   2.265529   2.220652   1.365447   0.000000
    21  N    3.764778   2.276040   1.404647   2.207185   1.348119
    22  H   10.276295   9.289541   8.156778   9.622165   8.799604
    23  H    9.286595   8.190015   6.946912   8.511840   7.595319
    24  H    8.599798   7.698780   6.589982   8.165929   7.477970
    25  H    9.877839   8.680207   7.641571   8.646159   7.640247
    26  H    9.281354   8.261823   7.362078   8.344086   7.557805
    27  H    8.070815   6.703338   5.513580   6.636060   5.459305
    28  H    7.062648   6.103405   5.483128   6.088580   5.501117
    29  H    5.020642   3.856066   3.412467   3.591534   2.978375
    30  H    9.027509   8.053770   6.708080   8.638727   7.834750
    31  H    9.773872   8.989657   7.727747   9.715546   9.063501
    32  H    8.110917   7.383371   6.129846   8.213783   7.670550
    33  H    9.363940   8.403302   7.219756   8.846359   8.070306
    34  H    8.508490   7.785639   6.708578   8.450685   7.927085
    35  H    7.434691   6.218853   4.872315   6.535216   5.560116
    36  H    6.785935   6.036354   5.224610   6.507227   6.096942
    37  H    5.093793   4.064983   3.449592   4.167792   3.692121
    38  H    2.197638   2.847328   3.082741   4.189226   4.945445
    39  H    2.197372   2.847107   3.081919   4.187728   4.942407
    40  H    2.171578   3.486479   4.181868   4.702975   5.751876
    41  H    1.099958   2.134934   3.338509   2.828721   4.056047
    42  H    1.099929   2.134545   3.339010   2.829771   4.058806
    43  H    3.098350   2.225744   1.076968   3.269523   3.243065
    44  H    2.826470   2.154510   3.195659   1.015178   2.119443
    45  H    4.670405   3.300497   3.269858   2.167021   1.078431
    46  O    7.517970   6.044857   4.955758   5.740249   4.431230
    47  H    7.949319   6.448222   5.488850   5.946169   4.587709
    48  H    8.077876   6.638183   5.508205   6.405768   5.135327
    49  Ni   5.611744   4.158937   3.022914   4.045522   2.867328
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.826961   0.000000
    23  H    6.532964   1.774750   0.000000
    24  H    6.445936   1.775492   1.782681   0.000000
    25  H    6.931236   2.507331   2.529732   3.100850   0.000000
    26  H    6.886668   2.502337   3.105347   2.566518   1.759779
    27  H    4.606082   4.358452   2.907258   3.917127   3.063742
    28  H    5.079210   4.681560   4.572985   3.736362   3.682084
    29  H    2.825182   6.529239   5.767138   5.289713   5.348567
    30  H    6.572573   6.775712   5.173199   6.109331   7.299797
    31  H    7.807166   8.225117   6.744343   7.523180   8.996871
    32  H    6.371747   7.428304   5.950346   6.409208   8.177766
    33  H    7.007287   9.117774   7.412757   8.401025   9.210343
    34  H    6.837236   9.626144   7.987032   8.639207   9.931030
    35  H    4.381873   6.330407   4.572218   5.469583   6.069012
    36  H    5.294663  10.304522   8.619553   9.115259  10.093605
    37  H    3.208523   9.825472   8.220218   8.552317   9.133722
    38  H    4.445304  10.139140   9.055228   8.412800  10.190600
    39  H    4.439126   9.214240   8.381122   7.451499   9.338082
    40  H    5.525303  10.978908  10.105891   9.216835  11.041492
    41  H    4.304532  10.444281   9.605064   8.780425   9.991536
    42  H    4.310311  11.258593  10.191283   9.599680  10.782492
    43  H    2.179999   7.727523   6.509140   6.099445   7.534056
    44  H    3.182149  10.484300   9.429653   9.047925   9.410543
    45  H    2.171524   9.069252   7.870866   7.900646   7.635335
    46  O    3.778330   6.723848   5.144139   6.086526   5.371986
    47  H    4.192004   7.040835   5.585642   6.536484   5.372877
    48  H    4.427319   7.105013   5.440338   6.551046   5.920071
    49  Ni   1.916909   6.779273   5.280202   5.675730   5.753360
                   26         27         28         29         30
    26  H    0.000000
    27  H    4.046525   0.000000
    28  H    2.598805   4.224089   0.000000
    29  H    4.862987   4.257280   2.557507   0.000000
    30  H    8.016834   5.166462   8.325032   7.926842   0.000000
    31  H    9.623303   6.934352   9.889258   9.406892   1.780325
    32  H    8.552445   6.086618   8.511529   7.939086   1.802063
    33  H   10.049346   6.577461   9.991038   9.019234   2.563405
    34  H   10.496407   7.331313  10.164989   9.048075   3.142056
    35  H    6.797987   3.306976   6.608171   5.800621   2.485822
    36  H   10.556285   7.196579   9.637352   7.942058   4.828936
    37  H    9.469445   6.237010   8.093010   6.002080   5.976019
    38  H    9.673638   8.243124   7.853083   6.135130   7.919735
    39  H    8.563783   7.859367   6.653911   5.267517   8.280317
    40  H   10.284084   9.416337   8.256987   6.647387   9.540760
    41  H    9.246964   8.453652   6.888835   4.956754   9.851067
    42  H   10.270603   8.806842   8.038968   5.859141   9.554221
    43  H    7.228979   5.461870   5.596964   3.919479   6.016825
    44  H    9.064773   7.495872   6.704224   4.219631   9.630791
    45  H    7.694448   5.471726   5.702040   3.237779   8.297558
    46  O    6.296555   2.403134   5.776330   4.669667   5.201090
    47  H    6.366059   2.701531   5.822267   4.737642   6.120503
    48  H    6.969827   2.940967   6.648586   5.595022   4.712026
    49  Ni   6.148294   2.986349   4.993290   3.370347   5.304163
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.788160   0.000000
    33  H    2.505838   3.127943   0.000000
    34  H    2.519146   2.581917   1.781195   0.000000
    35  H    4.059271   3.265814   3.416965   4.030246   0.000000
    36  H    4.934514   4.308756   3.403042   2.625042   4.220502
    37  H    6.710232   5.674348   5.212636   4.876311   4.258758
    38  H    8.337995   6.679980   8.238803   7.083534   6.863301
    39  H    8.914296   7.150287   9.076189   8.087298   7.132272
    40  H    9.983891   8.284177   9.992978   8.829400   8.438014
    41  H   10.675937   8.979491  10.330204   9.527384   8.192125
    42  H   10.206385   8.615037   9.612704   8.703175   7.962122
    43  H    6.942265   5.268017   6.720528   6.084774   4.480091
    44  H   10.688168   9.198048   9.742614   9.333145   7.504242
    45  H    9.611143   8.332523   8.435614   8.482950   5.903223
    46  O    6.811050   6.073302   5.619703   6.440061   2.828019
    47  H    7.744166   7.047135   6.477333   7.362317   3.793633
    48  H    6.258122   5.742018   4.875039   5.877587   2.525320
    49  Ni   6.772379   5.592542   5.863282   6.138382   2.878853
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.566086   0.000000
    38  H    5.733118   4.873899   0.000000
    39  H    6.997516   5.911661   1.782701   0.000000
    40  H    7.472093   6.424877   1.767829   1.767768   0.000000
    41  H    7.845676   6.048688   3.092653   2.534802   2.484391
    42  H    6.757696   5.053151   2.535936   3.092904   2.485184
    43  H    4.944431   3.688435   2.783645   2.773636   4.080897
    44  H    7.263694   4.870119   4.739660   4.743210   4.975655
    45  H    6.612933   4.136978   6.002365   6.001054   6.773889
    46  O    5.695114   4.488496   7.762194   7.843499   9.107612
    47  H    6.498578   5.091692   8.415364   8.431414   9.670471
    48  H    5.306381   4.481361   8.123633   8.362517   9.579305
    49  Ni   5.055031   3.448559   5.897229   5.923457   7.181391
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759793   0.000000
    43  H    3.838328   3.845594   0.000000
    44  H    2.862898   2.855666   4.227951   0.000000
    45  H    4.934096   4.934676   4.253866   2.561900   0.000000
    46  O    8.071953   7.993591   5.152968   6.539751   4.257714
    47  H    8.418711   8.402323   5.823757   6.646206   4.190547
    48  H    8.719609   8.493419   5.607846   7.214952   4.994011
    49  Ni   6.178966   6.153789   3.272230   4.951577   3.100215
                   46         47         48         49
    46  O    0.000000
    47  H    0.978906   0.000000
    48  H    0.978181   1.625987   0.000000
    49  Ni   1.940816   2.552676   2.598603   0.000000
 Stoichiometry    C15H26N6NiO(2+)
 Framework group  C1[X(C15H26N6NiO)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.903236    0.624261    2.110008
      2          6           0       -5.149629   -0.396587    0.960856
      3          6           0       -3.862329   -0.817435    0.304152
      4          6           0       -2.950801   -0.072919   -0.424615
      5          7           0       -3.276084   -2.088771    0.418865
      6          6           0       -2.063830   -2.096783   -0.209891
      7          7           0       -1.828290   -0.872499   -0.733466
      8          6           0        0.704904    4.804580    1.973258
      9          6           0        1.780920    4.727691    0.839826
     10          6           0        1.750876    3.393932    0.135079
     11          6           0        0.679311    2.582536   -0.199124
     12          7           0        2.879611    2.679350   -0.291912
     13          6           0        2.494158    1.500206   -0.874851
     14          7           0        1.153158    1.412063   -0.841097
     15          6           0        3.458010   -2.956296    2.739757
     16          6           0        3.306204   -3.581104    1.337267
     17          6           0        2.379793   -2.818272    0.426620
     18          6           0        1.628811   -1.661200    0.592442
     19          7           0        2.112526   -3.233185   -0.888277
     20          6           0        1.240266   -2.363790   -1.477991
     21          7           0        0.922156   -1.398165   -0.592667
     22          1           0       -5.858258    0.901906    2.569134
     23          1           0       -4.430797    1.540009    1.729542
     24          1           0       -4.259963    0.199394    2.892090
     25          1           0       -5.806595    0.059455    0.208135
     26          1           0       -5.684200   -1.275446    1.348259
     27          1           0       -3.037134    0.950107   -0.752770
     28          1           0       -3.707144   -2.892494    0.868474
     29          1           0       -1.412404   -2.953853   -0.259022
     30          1           0       -0.323470    4.681222    1.572557
     31          1           0        0.757114    5.788221    2.453718
     32          1           0        0.877742    4.028329    2.746547
     33          1           0        1.593527    5.541960    0.104464
     34          1           0        2.794411    4.911620    1.259109
     35          1           0       -0.367774    2.745407    0.013721
     36          1           0        3.838766    3.004269   -0.211326
     37          1           0        3.173636    0.776461   -1.297268
     38          1           0        3.873122   -1.942123    2.687065
     39          1           0        2.498395   -2.916203    3.269570
     40          1           0        4.142333   -3.562208    3.341333
     41          1           0        2.938970   -4.612975    1.438702
     42          1           0        4.295874   -3.651883    0.862519
     43          1           0        1.539931   -1.038809    1.466851
     44          1           0        2.517625   -4.049115   -1.336315
     45          1           0        0.879563   -2.452819   -2.490404
     46          8           0       -1.185106    1.263138   -2.251789
     47          1           0       -1.608047    0.873729   -3.044089
     48          1           0       -0.934149    2.199026   -2.385848
     49         28           0       -0.196869    0.083473   -1.069189
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2001666      0.1825186      0.1210280
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       91 beta electrons
       nuclear repulsion energy      2231.8767176420 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13270 LenP2D=   52509.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.54D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Ni_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998496    0.001449    0.001950    0.054762 Ang=   6.28 deg.
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1159.75467449     A.U. after   17 cycles
            NFock= 17  Conv=0.19D-08     -V/T= 2.0637
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13270 LenP2D=   52509.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000471675   -0.000902020    0.000044345
      3        6           0.001591223    0.001232256   -0.000364722
      4        6           0.000319738   -0.001825178   -0.000359539
      5        7          -0.002010118   -0.001197926   -0.001695126
      6        6          -0.001097921    0.002203588   -0.000782596
      7        7           0.000550110    0.000597142    0.003462642
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.002249487    0.003959438    0.001584860
     10        6           0.000926302   -0.001594820    0.001661008
     11        6          -0.000087325   -0.000245045   -0.002645560
     12        7          -0.000838307    0.000436262   -0.003483299
     13        6          -0.000506819    0.000492168   -0.001085122
     14        7          -0.002973674    0.001267530    0.007331706
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000279672    0.000131243    0.000306452
     17        6          -0.000633162    0.000031362   -0.000372020
     18        6           0.000403623   -0.001472507    0.001563607
     19        7          -0.000171596    0.000414939   -0.000275212
     20        6           0.000511872   -0.000723003   -0.000257865
     21        7          -0.003228245    0.004929089    0.002400517
     22        1           0.000125948    0.000369374   -0.000001991
     23        1           0.000262644   -0.001160988    0.000471831
     24        1          -0.000962580   -0.000156419   -0.000605437
     25        1           0.000795174   -0.000318521    0.000646331
     26        1          -0.000037944    0.001205181   -0.000149452
     27        1           0.001655949   -0.000683846    0.001452481
     28        1          -0.000474037    0.001647727   -0.000231389
     29        1          -0.000880386    0.000879905    0.000389644
     30        1           0.005528281    0.006438384    0.001816581
     31        1           0.000194429   -0.001374061    0.000195878
     32        1          -0.005618935    0.003683167   -0.005161786
     33        1           0.006586252   -0.003469311    0.004895518
     34        1          -0.005583412   -0.006980063   -0.001582435
     35        1           0.001426138    0.000817316   -0.000460461
     36        1          -0.000169631   -0.000658396   -0.000042677
     37        1          -0.000784748   -0.000119657    0.000838404
     38        1           0.000011433   -0.000040208    0.000015709
     39        1           0.000032392    0.000015806    0.000016605
     40        1           0.000019640    0.000008733    0.000025748
     41        1          -0.000108343    0.000006038   -0.000047653
     42        1          -0.000000157    0.000030300   -0.000020754
     43        1          -0.000100169    0.000302121   -0.000236310
     44        1          -0.000112083   -0.000120224    0.000044677
     45        1          -0.000034023    0.000012134    0.000030034
     46        8          -0.006012529    0.005405314   -0.002210436
     47        1          -0.000993537   -0.000585647    0.003052933
     48        1           0.001264507    0.000042253   -0.001556337
     49       28           0.011673970   -0.009317585   -0.005969529
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.011673970 RMS     0.002438533

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.009014749 RMS     0.001486733
 Search for a local minimum.
 Step number  10 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    9   10
 DE= -3.22D-03 DEPred=-2.64D-03 R= 1.22D+00
 TightC=F SS=  1.41D+00  RLast= 8.39D-01 DXNew= 5.0454D+00 2.5157D+00
 Trust test= 1.22D+00 RLast= 8.39D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00071   0.00230   0.00230   0.00231   0.00716
     Eigenvalues ---    0.00768   0.00867   0.01187   0.01244   0.01376
     Eigenvalues ---    0.01423   0.01473   0.01562   0.01630   0.01834
     Eigenvalues ---    0.01837   0.01854   0.01895   0.01924   0.01930
     Eigenvalues ---    0.01994   0.02071   0.02133   0.02138   0.02238
     Eigenvalues ---    0.02267   0.02288   0.02296   0.02568   0.03311
     Eigenvalues ---    0.03531   0.03643   0.03928   0.04082   0.04167
     Eigenvalues ---    0.04608   0.05300   0.05324   0.05355   0.05375
     Eigenvalues ---    0.05383   0.05537   0.05576   0.05581   0.05625
     Eigenvalues ---    0.07468   0.09209   0.09258   0.09588   0.09683
     Eigenvalues ---    0.10938   0.12062   0.12544   0.12726   0.12833
     Eigenvalues ---    0.13057   0.13744   0.15151   0.15971   0.15981
     Eigenvalues ---    0.15987   0.15993   0.15997   0.15997   0.15999
     Eigenvalues ---    0.15999   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16002   0.16006   0.16019   0.16067
     Eigenvalues ---    0.16085   0.16126   0.16857   0.21246   0.22097
     Eigenvalues ---    0.22515   0.22522   0.22739   0.22869   0.23061
     Eigenvalues ---    0.23466   0.23779   0.24356   0.24508   0.24858
     Eigenvalues ---    0.24942   0.27364   0.27880   0.28020   0.31697
     Eigenvalues ---    0.32073   0.32172   0.33709   0.33718   0.33762
     Eigenvalues ---    0.33833   0.33845   0.33997   0.34021   0.34023
     Eigenvalues ---    0.34087   0.34109   0.34155   0.34238   0.34253
     Eigenvalues ---    0.34384   0.35663   0.36082   0.36197   0.36308
     Eigenvalues ---    0.36336   0.36359   0.38751   0.39170   0.39947
     Eigenvalues ---    0.42143   0.42707   0.42768   0.43044   0.45347
     Eigenvalues ---    0.45423   0.45498   0.45572   0.45837   0.45916
     Eigenvalues ---    0.49471   0.49764   0.50292   0.53144   0.54375
     Eigenvalues ---    0.54488   0.54820   0.586451000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-5.35457147D-03 EMin= 7.12663023D-04
 Quartic linear search produced a step of  2.00000.
 Iteration  1 RMS(Cart)=  0.11778341 RMS(Int)=  0.06438944
 Iteration  2 RMS(Cart)=  0.10293799 RMS(Int)=  0.02904750
 Iteration  3 RMS(Cart)=  0.10296035 RMS(Int)=  0.00640145
 Iteration  4 RMS(Cart)=  0.00972480 RMS(Int)=  0.00212474
 New curvilinear step failed, DQL= 4.85D-04 SP=-3.16D-01.
 ITry= 1 IFail=1 DXMaxC= 1.38D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11657429 RMS(Int)=  0.06306941
 Iteration  2 RMS(Cart)=  0.10234522 RMS(Int)=  0.02807222
 Iteration  3 RMS(Cart)=  0.09980596 RMS(Int)=  0.00603523
 Iteration  4 RMS(Cart)=  0.00912216 RMS(Int)=  0.00210263
 New curvilinear step failed, DQL= 4.27D-04 SP=-3.27D-01.
 ITry= 2 IFail=1 DXMaxC= 1.37D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11541775 RMS(Int)=  0.06176125
 Iteration  2 RMS(Cart)=  0.10186838 RMS(Int)=  0.02710844
 Iteration  3 RMS(Cart)=  0.09659501 RMS(Int)=  0.00567886
 Iteration  4 RMS(Cart)=  0.00853851 RMS(Int)=  0.00208108
 New curvilinear step failed, DQL= 3.77D-04 SP=-3.34D-01.
 ITry= 3 IFail=1 DXMaxC= 1.35D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11431370 RMS(Int)=  0.06046611
 Iteration  2 RMS(Cart)=  0.10150630 RMS(Int)=  0.02615700
 Iteration  3 RMS(Cart)=  0.09338255 RMS(Int)=  0.00533737
 Iteration  4 RMS(Cart)=  0.00798397 RMS(Int)=  0.00206007
 New curvilinear step failed, DQL= 3.35D-04 SP=-3.38D-01.
 ITry= 4 IFail=1 DXMaxC= 1.34D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11329221 RMS(Int)=  0.05917508
 Iteration  2 RMS(Cart)=  0.10126392 RMS(Int)=  0.02521226
 Iteration  3 RMS(Cart)=  0.09014795 RMS(Int)=  0.00500891
 Iteration  4 RMS(Cart)=  0.00745423 RMS(Int)=  0.00203961
 New curvilinear step failed, DQL= 2.98D-04 SP=-3.38D-01.
 ITry= 5 IFail=1 DXMaxC= 1.32D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11235520 RMS(Int)=  0.05788846
 Iteration  2 RMS(Cart)=  0.10114341 RMS(Int)=  0.02427455
 Iteration  3 RMS(Cart)=  0.08689223 RMS(Int)=  0.00469393
 Iteration  4 RMS(Cart)=  0.00694881 RMS(Int)=  0.00201967
 New curvilinear step failed, DQL= 2.65D-04 SP=-3.35D-01.
 ITry= 6 IFail=1 DXMaxC= 1.31D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11150486 RMS(Int)=  0.05660654
 Iteration  2 RMS(Cart)=  0.10114442 RMS(Int)=  0.02334427
 Iteration  3 RMS(Cart)=  0.08345110 RMS(Int)=  0.00438605
 Iteration  4 RMS(Cart)=  0.00642132 RMS(Int)=  0.00200024
 New curvilinear step failed, DQL= 2.32D-04 SP=-3.38D-01.
 ITry= 7 IFail=1 DXMaxC= 1.29D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11074330 RMS(Int)=  0.05532963
 Iteration  2 RMS(Cart)=  0.10126546 RMS(Int)=  0.02242188
 Iteration  3 RMS(Cart)=  0.08000424 RMS(Int)=  0.00409441
 Iteration  4 RMS(Cart)=  0.00591479 RMS(Int)=  0.00198131
 New curvilinear step failed, DQL= 2.02D-04 SP=-3.40D-01.
 ITry= 8 IFail=1 DXMaxC= 1.28D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11003906 RMS(Int)=  0.05405778
 Iteration  2 RMS(Cart)=  0.10146648 RMS(Int)=  0.02150492
 Iteration  3 RMS(Cart)=  0.07655164 RMS(Int)=  0.00381903
 Iteration  4 RMS(Cart)=  0.00542949 RMS(Int)=  0.00196288
 New curvilinear step failed, DQL= 1.75D-04 SP=-3.41D-01.
 ITry= 9 IFail=1 DXMaxC= 1.26D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10927878 RMS(Int)=  0.05279007
 Iteration  2 RMS(Cart)=  0.10160291 RMS(Int)=  0.02058318
 Iteration  3 RMS(Cart)=  0.07306707 RMS(Int)=  0.00355849
 Iteration  4 RMS(Cart)=  0.00496084 RMS(Int)=  0.00194494
 New curvilinear step failed, DQL= 1.51D-04 SP=-3.42D-01.
 ITry=10 IFail=1 DXMaxC= 1.25D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.05084218 RMS(Int)=  0.09227292 XScale=  5.01644007
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.05082903 RMS(Int)=  0.06982228 XScale=  2.51571741
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.05094238 RMS(Int)=  0.04824985 XScale=  1.67973358
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.05171221 RMS(Int)=  0.02824329 XScale=  1.25712864
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.05591682 RMS(Int)=  0.01254275 XScale=  0.99137729
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.01118336 RMS(Int)=  0.02373155 XScale=  1.19384546
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.01141354 RMS(Int)=  0.01910431 XScale=  1.13591389
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.01178237 RMS(Int)=  0.01425029 XScale=  1.08251672
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.01249683 RMS(Int)=  0.00894553 XScale=  1.03300829
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.01468857 RMS(Int)=  0.00338457 XScale=  0.98742877
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00293771 RMS(Int)=  0.00751386 XScale=  1.02387108
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00305148 RMS(Int)=  0.00602350 XScale=  1.01512189
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00322225 RMS(Int)=  0.00448404 XScale=  1.00694281
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00352012 RMS(Int)=  0.00298715 XScale=  0.99977864
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00426812 RMS(Int)=  0.00217020 XScale=  0.99528287
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00085362 RMS(Int)=  0.00268858 XScale=  0.99890858
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00017072 RMS(Int)=  0.00292406 XScale=  0.99960580
 RedQX1 iteration     5 Try  2 RMS(Cart)=  0.00017172 RMS(Int)=  0.00286218 XScale=  0.99943954
 RedQX1 iteration     5 Try  3 RMS(Cart)=  0.00017276 RMS(Int)=  0.00280162 XScale=  0.99928023
 RedQX1 iteration     5 Try  4 RMS(Cart)=  0.00017385 RMS(Int)=  0.00274251 XScale=  0.99912828
 RedQX1 iteration     5 Try  5 RMS(Cart)=  0.00017497 RMS(Int)=  0.00268495 XScale=  0.99898416
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00014698 RMS(Int)=  0.00269402 XScale=  0.99900726
 RedQX1 iteration     6 Try  2 RMS(Cart)=  0.00014780 RMS(Int)=  0.00264672 XScale=  0.99889208
 RedQX1 iteration     7 Try  1 RMS(Cart)=  0.00014189 RMS(Int)=  0.00264858 XScale=  0.99889669
 RedQX1 iteration     8 Try  1 RMS(Cart)=  0.00002838 RMS(Int)=  0.00268483 XScale=  0.99898518
 RedQX1 iteration     9 Try  1 RMS(Cart)=  0.00000568 RMS(Int)=  0.00269218 XScale=  0.99900285
 RedQX1 iteration     9 Try  2 RMS(Cart)=  0.00000568 RMS(Int)=  0.00269034 XScale=  0.99899844
 RedQX1 iteration    10 Try  1 RMS(Cart)=  0.00000567 RMS(Int)=  0.00269034 XScale=  0.99899845
 RedQX1 iteration    11 Try  1 RMS(Cart)=  0.00000113 RMS(Int)=  0.00269181 XScale=  0.99900197
 RedQX1 iteration    11 Try  2 RMS(Cart)=  0.00000113 RMS(Int)=  0.00269144 XScale=  0.99900109
 RedQX1 iteration    11 Try  3 RMS(Cart)=  0.00000113 RMS(Int)=  0.00269108 XScale=  0.99900021
 RedQX1 iteration    11 Try  4 RMS(Cart)=  0.00000113 RMS(Int)=  0.00269071 XScale=  0.99899933
 RedQX1 iteration    12 Try  1 RMS(Cart)=  0.00000113 RMS(Int)=  0.00269071 XScale=  0.99899933
 RedQX1 iteration    13 Try  1 RMS(Cart)=  0.00000023 RMS(Int)=  0.00269100 XScale=  0.99900004
 RedQX1 iteration    13 Try  2 RMS(Cart)=  0.00000023 RMS(Int)=  0.00269093 XScale=  0.99899986
 RedQX1 iteration    14 Try  1 RMS(Cart)=  0.00000023 RMS(Int)=  0.00269093 XScale=  0.99899986
 RedQX1 iteration    15 Try  1 RMS(Cart)=  0.00000005 RMS(Int)=  0.00269099 XScale=  0.99900000
 RedQX1 iteration    16 Try  1 RMS(Cart)=  0.00000001 RMS(Int)=  0.00269100 XScale=  0.99900003
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00014867 RMS(Int)=  0.00021137 XScale=  5.03055904
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00014881 RMS(Int)=  0.00016113 XScale=  2.51911837
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00014915 RMS(Int)=  0.00011224 XScale=  1.68202351
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00014998 RMS(Int)=  0.00006735 XScale=  1.26345692
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00015281 RMS(Int)=  0.00004205 XScale=  1.01207375
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00001385 RMS(Int)=  0.00004188 XScale=  1.01240883
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000100 RMS(Int)=  0.00004185 XScale=  1.01246271
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522   0.00002  -0.00001   0.00000   0.00002  -6.39520
    Y1       -5.00425  -0.00044   0.00000   0.00000  -0.00002  -5.00427
    Z1        5.81251   0.00033   0.00000   0.00000   0.00000   5.81251
    X8       -3.86643  -0.00182   0.00000   0.00000  -0.00004  -3.86647
    Y8        7.95292   0.00412   0.00000   0.00000   0.00006   7.95298
    Z8        5.10348   0.00193   0.00000   0.00000   0.00000   5.10348
   X15        9.87686  -0.00017   0.00001   0.00000   0.00002   9.87688
   Y15        0.52824  -0.00007   0.00000   0.00000  -0.00003   0.52820
   Z15        4.60240   0.00039   0.00000   0.00000   0.00000   4.60240
    R1        2.94178  -0.00054  -0.00463  -0.00098  -0.00281   2.93898
    R2        2.07005  -0.00024  -0.00010  -0.00070  -0.00075   2.06930
    R3        2.07573  -0.00127   0.00183  -0.00375  -0.00034   2.07539
    R4        2.07523  -0.00114   0.00172  -0.00392  -0.00062   2.07461
    R5        2.84434   0.00046   0.00246   0.00109   0.00309   2.84743
    R6        2.07540  -0.00099   0.00318  -0.00290   0.00186   2.07726
    R7        2.07719  -0.00116   0.00436  -0.00463   0.00125   2.07844
    R8        2.61595  -0.00177   0.00357  -0.00541  -0.00367   2.61228
    R9        2.65447  -0.00255  -0.00134  -0.00337  -0.00139   2.65307
   R10        2.66897  -0.00060   0.00279  -0.00232   0.00063   2.66960
   R11        2.03681  -0.00195   0.00579  -0.00765   0.00124   2.03804
   R12        2.58068  -0.00044   0.00071  -0.00143   0.00062   2.58130
   R13        1.92152  -0.00166   0.00258  -0.00400  -0.00032   1.92120
   R14        2.55531  -0.00370   0.00671  -0.00864   0.00125   2.55657
   R15        2.03647  -0.00109   0.00248  -0.00325   0.00070   2.03717
   R16        3.62912  -0.00158   0.00220  -0.01905  -0.01848   3.61065
   R17        2.95692  -0.00682   0.01338  -0.02948  -0.00614   2.95077
   R18        2.09864  -0.00866   0.02508  -0.03058   0.00498   2.10362
   R19        2.07105  -0.00096   0.00180  -0.00374  -0.00106   2.07000
   R20        2.09616  -0.00847   0.02276  -0.02984   0.00286   2.09902
   R21        2.85122  -0.00170   0.00603  -0.00833  -0.00429   2.84693
   R22        2.10338  -0.00890   0.02894  -0.03101   0.00800   2.11139
   R23        2.10159  -0.00901   0.02770  -0.03248   0.00531   2.10689
   R24        2.61733  -0.00200   0.00212  -0.00497  -0.00660   2.61073
   R25        2.65033  -0.00027   0.00213   0.00134   0.00783   2.65816
   R26        2.67693  -0.00360   0.00427  -0.00922  -0.00554   2.67139
   R27        2.04249  -0.00170   0.00224  -0.00549  -0.00035   2.04215
   R28        2.59022  -0.00229   0.00113  -0.00542  -0.00293   2.58728
   R29        1.91976  -0.00066   0.00060  -0.00127  -0.00029   1.91947
   R30        2.54039  -0.00123   0.00481  -0.00317   0.00457   2.54496
   R31        2.03875  -0.00109   0.00184  -0.00313   0.00087   2.03961
   R32        3.60525  -0.00144   0.00234  -0.02137  -0.02192   3.58333
   R33        2.91558  -0.00031   0.00136  -0.00127   0.00075   2.91633
   R34        2.07323  -0.00004   0.00010  -0.00015   0.00006   2.07329
   R35        2.07282  -0.00002   0.00011  -0.00014   0.00006   2.07288
   R36        2.06778   0.00003  -0.00020   0.00021   0.00009   2.06787
   R37        2.84680   0.00032  -0.00258   0.00081  -0.00263   2.84417
   R38        2.07862  -0.00005  -0.00017  -0.00009  -0.00017   2.07845
   R39        2.07856   0.00003   0.00052  -0.00016   0.00046   2.07902
   R40        2.62549   0.00017   0.00144  -0.00086  -0.00144   2.62405
   R41        2.65407  -0.00001  -0.00372   0.00117  -0.00175   2.65231
   R42        2.65440   0.00072  -0.00005   0.00108  -0.00049   2.65391
   R43        2.03518  -0.00006   0.00064  -0.00050   0.00023   2.03541
   R44        2.58032  -0.00068   0.00179  -0.00155   0.00140   2.58172
   R45        1.91841  -0.00007   0.00024  -0.00017   0.00021   1.91862
   R46        2.54758   0.00040  -0.00693   0.00271  -0.00396   2.54362
   R47        2.03794  -0.00002   0.00088  -0.00037   0.00057   2.03851
   R48        3.62243  -0.00324  -0.01591  -0.02831  -0.04484   3.57760
   R49        1.84986  -0.00189   0.00706  -0.00529   0.00501   1.85488
   R50        1.84849  -0.00043   0.02677  -0.01450   0.01575   1.86424
   R51        3.66761   0.00584   0.02650   0.01823   0.04791   3.71552
    A1        1.91518   0.00038  -0.00155   0.00252   0.00039   1.91557
    A2        1.93809   0.00003   0.00473  -0.00101   0.00394   1.94203
    A3        1.94413   0.00003  -0.00596   0.00170  -0.00390   1.94023
    A4        1.88478  -0.00025  -0.00305  -0.00207  -0.00506   1.87971
    A5        1.88626  -0.00018   0.00547  -0.00149   0.00388   1.89014
    A6        1.89366  -0.00002   0.00047   0.00020   0.00073   1.89438
    A7        1.94987   0.00097   0.00069   0.00331   0.00157   1.95144
    A8        1.90531  -0.00044   0.00095  -0.00320  -0.00200   1.90332
    A9        1.91891  -0.00015  -0.00207   0.00119   0.00053   1.91944
   A10        1.90570  -0.00013   0.01267  -0.00131   0.01173   1.91743
   A11        1.92426  -0.00040  -0.01033   0.00012  -0.00969   1.91458
   A12        1.85734   0.00011  -0.00174  -0.00036  -0.00221   1.85514
   A13        2.26852   0.00105   0.00925  -0.00120   0.00354   2.27207
   A14        2.18263  -0.00026  -0.00506   0.00259   0.00060   2.18323
   A15        1.82859  -0.00078  -0.00151  -0.00098  -0.00191   1.82668
   A16        1.91132   0.00081   0.00332  -0.00091   0.00314   1.91446
   A17        2.23702  -0.00051   0.00378  -0.00125   0.00183   2.23885
   A18        2.13463  -0.00029  -0.00669   0.00237  -0.00478   2.12985
   A19        1.91579   0.00022   0.00152   0.00147   0.00226   1.91804
   A20        2.18288  -0.00025  -0.00144  -0.00063  -0.00130   2.18158
   A21        2.18372   0.00004   0.00123  -0.00108  -0.00031   2.18341
   A22        1.90454   0.00052   0.00176  -0.00251  -0.00157   1.90297
   A23        2.16790   0.00023  -0.00028   0.00382   0.00318   2.17108
   A24        2.21070  -0.00075  -0.00153  -0.00139  -0.00192   2.20878
   A25        1.86446  -0.00076  -0.00499   0.00287  -0.00193   1.86253
   A26        2.01704   0.00173  -0.00855   0.00869  -0.01174   2.00530
   A27        2.30010  -0.00076   0.06179  -0.00433   0.05887   2.35897
   A28        1.94977  -0.00091   0.01172  -0.00872   0.00456   1.95432
   A29        1.90593   0.00162  -0.00795   0.01161  -0.00012   1.90582
   A30        1.94275  -0.00031  -0.00628   0.00051  -0.00401   1.93875
   A31        1.87757  -0.00041  -0.00929  -0.00280  -0.01189   1.86569
   A32        1.89451   0.00053   0.00435   0.00289   0.00764   1.90215
   A33        1.89130  -0.00053   0.00733  -0.00356   0.00354   1.89484
   A34        1.94775   0.00233  -0.01636   0.01380  -0.01336   1.93438
   A35        1.90375  -0.00078   0.00319  -0.00226   0.00544   1.90919
   A36        1.92353  -0.00095  -0.00016  -0.00684  -0.00366   1.91987
   A37        1.91213  -0.00067   0.01602  -0.00322   0.01507   1.92720
   A38        1.91819  -0.00047  -0.00282  -0.00248  -0.00392   1.91426
   A39        1.85617   0.00043   0.00131   0.00031   0.00127   1.85744
   A40        2.27310  -0.00017   0.01845  -0.00699   0.00442   2.27753
   A41        2.18533  -0.00022  -0.01439   0.00256  -0.00642   2.17891
   A42        1.82421   0.00041  -0.00312   0.00446   0.00250   1.82670
   A43        1.91199  -0.00044   0.00463  -0.00584  -0.00130   1.91069
   A44        2.23156   0.00027  -0.00023   0.00412   0.00276   2.23432
   A45        2.13864   0.00013  -0.00553   0.00200  -0.00299   2.13564
   A46        1.91927  -0.00069   0.00233  -0.00356  -0.00216   1.91711
   A47        2.18065   0.00051  -0.00486   0.00434  -0.00053   2.18011
   A48        2.18265   0.00020   0.00575  -0.00143   0.00325   2.18590
   A49        1.90312  -0.00032   0.00140  -0.00246  -0.00323   1.89989
   A50        2.17306   0.00027   0.00019   0.00140   0.00176   2.17482
   A51        2.20695   0.00005  -0.00106   0.00113   0.00114   2.20809
   A52        1.86594   0.00107  -0.00460   0.00721   0.00440   1.87034
   A53        1.97457   0.00009   0.03564  -0.00812   0.01647   1.99104
   A54        2.41666  -0.00104  -0.00521   0.00326  -0.00177   2.41489
   A55        1.94757   0.00001  -0.00104   0.00002  -0.00096   1.94661
   A56        1.94743   0.00003  -0.00044   0.00073   0.00026   1.94769
   A57        1.91457   0.00001   0.00223  -0.00078   0.00140   1.91598
   A58        1.89698  -0.00002   0.00130  -0.00041   0.00086   1.89784
   A59        1.87722  -0.00002  -0.00064   0.00023  -0.00043   1.87679
   A60        1.87740  -0.00003  -0.00144   0.00021  -0.00117   1.87623
   A61        1.98771   0.00045  -0.00892   0.00267  -0.00876   1.97895
   A62        1.90596   0.00002   0.00184   0.00138   0.00442   1.91038
   A63        1.90697  -0.00022   0.00088  -0.00162  -0.00053   1.90644
   A64        1.90230  -0.00022   0.00439  -0.00072   0.00441   1.90670
   A65        1.90180  -0.00014   0.00202  -0.00205   0.00077   1.90257
   A66        1.85442   0.00008   0.00042   0.00017   0.00025   1.85466
   A67        2.32125   0.00045  -0.00644   0.00134  -0.00839   2.31286
   A68        2.13338  -0.00075   0.00857  -0.00377   0.00793   2.14131
   A69        1.82855   0.00031  -0.00214   0.00247   0.00045   1.82900
   A70        1.90412  -0.00052   0.00057  -0.00264  -0.00138   1.90274
   A71        2.24312   0.00045   0.00294   0.00134   0.00392   2.24704
   A72        2.13564   0.00008  -0.00337   0.00131  -0.00240   2.13324
   A73        1.91538   0.00014   0.00122  -0.00054   0.00022   1.91559
   A74        2.18303  -0.00001   0.00153   0.00030   0.00203   2.18506
   A75        2.18468  -0.00013  -0.00288   0.00033  -0.00237   2.18231
   A76        1.89988   0.00006   0.00025  -0.00091  -0.00157   1.89831
   A77        2.17310   0.00001   0.00052   0.00071   0.00158   2.17468
   A78        2.21020  -0.00007  -0.00076   0.00021  -0.00006   2.21014
   A79        1.87678   0.00002   0.00024   0.00150   0.00228   1.87906
   A80        2.27596   0.00116  -0.06730   0.01150  -0.06113   2.21483
   A81        2.12719  -0.00116   0.06628  -0.01319   0.05770   2.18489
   A82        1.96116   0.00000   0.00229  -0.00064  -0.00433   1.95683
   A83        2.06165   0.00041   0.04765  -0.00645   0.03448   2.09614
   A84        2.13461  -0.00021  -0.13023   0.00635  -0.13689   1.99772
   A85        2.75683  -0.00168  -0.00847   0.00734  -0.00769   2.74913
   A86        1.63855  -0.00078  -0.00316  -0.00305  -0.00049   1.63805
   A87        1.54732   0.00102  -0.01344   0.00446  -0.01222   1.53511
   A88        1.66640   0.00099   0.00491  -0.00477  -0.00344   1.66296
   A89        1.58068  -0.00191  -0.00668  -0.01627  -0.02049   1.56019
   A90        2.73512   0.00362   0.05703   0.04592   0.10373   2.83885
    D1       -3.13404  -0.00001   0.01642  -0.00544   0.01072  -3.12333
    D2        1.03966  -0.00017  -0.00051  -0.00377  -0.00370   1.03596
    D3       -0.99171   0.00004   0.00222  -0.00217  -0.00019  -0.99189
    D4        1.06675   0.00004   0.01824  -0.00386   0.01429   1.08104
    D5       -1.04273  -0.00012   0.00130  -0.00219  -0.00013  -1.04286
    D6       -3.07409   0.00009   0.00403  -0.00058   0.00338  -3.07071
    D7       -1.04600   0.00003   0.01845  -0.00457   0.01333  -1.03267
    D8        3.12770  -0.00014   0.00152  -0.00290  -0.00109   3.12662
    D9        1.09634   0.00007   0.00425  -0.00130   0.00242   1.09876
   D10       -1.12642   0.00038   0.25863   0.05004   0.30858  -0.81784
   D11        1.91221   0.00057   0.29521   0.05611   0.35056   2.26277
   D12        0.98285   0.00036   0.26872   0.04727   0.31506   1.29791
   D13       -2.26172   0.00056   0.30529   0.05334   0.35705  -1.90467
   D14        3.01749   0.00018   0.26816   0.04613   0.31363  -2.95206
   D15       -0.22707   0.00038   0.30473   0.05221   0.35562   0.12855
   D16        3.04399   0.00035   0.02949   0.00839   0.03709   3.08108
   D17       -0.11982   0.00049   0.04707   0.01905   0.06686  -0.05296
   D18       -0.01047   0.00018  -0.00109   0.00308   0.00153  -0.00895
   D19        3.10890   0.00032   0.01649   0.01374   0.03131   3.14020
   D20       -3.05496  -0.00012  -0.02211  -0.01597  -0.03678  -3.09173
   D21        0.12803  -0.00041  -0.05085  -0.00981  -0.05977   0.06826
   D22        0.00509   0.00012   0.00759  -0.01123  -0.00337   0.00171
   D23       -3.09511  -0.00017  -0.02115  -0.00506  -0.02637  -3.12148
   D24        0.01220  -0.00042  -0.00581   0.00612   0.00083   0.01303
   D25       -2.71760  -0.00056  -0.10976  -0.00604  -0.11170  -2.82930
   D26       -3.10872  -0.00055  -0.02236  -0.00375  -0.02684  -3.13556
   D27        0.44466  -0.00069  -0.12632  -0.01590  -0.13937   0.30529
   D28        0.00241  -0.00040  -0.01157   0.01556   0.00403   0.00644
   D29        3.13492   0.00001  -0.01975   0.00668  -0.01348   3.12144
   D30        3.10258  -0.00012   0.01708   0.00941   0.02702   3.12961
   D31       -0.04809   0.00029   0.00891   0.00053   0.00951  -0.03858
   D32       -0.00880   0.00050   0.01055  -0.01314  -0.00292  -0.01171
   D33        2.62732   0.00151   0.10690   0.00671   0.11358   2.74090
   D34       -3.14103   0.00008   0.01897  -0.00401   0.01504  -3.12599
   D35       -0.50491   0.00109   0.11532   0.01583   0.13154  -0.37337
   D36        0.70436  -0.00013  -0.03076  -0.01396  -0.04243   0.66193
   D37        2.71131  -0.00144  -0.03551  -0.02734  -0.06281   2.64850
   D38       -0.83480   0.00225   0.01997   0.01913   0.04019  -0.79460
   D39       -1.89761  -0.00059  -0.13702  -0.03347  -0.17006  -2.06768
   D40        0.10934  -0.00189  -0.14178  -0.04685  -0.19045  -0.08111
   D41        2.84641   0.00180  -0.08630  -0.00038  -0.08744   2.75897
   D42       -1.06127   0.00006  -0.01573  -0.01040  -0.02834  -1.08961
   D43        1.05386   0.00020  -0.00400  -0.00708  -0.01448   1.03939
   D44        3.08553  -0.00027  -0.00065  -0.01191  -0.01187   3.07367
   D45       -3.13602   0.00009  -0.00633  -0.00904  -0.01633   3.13084
   D46       -1.02088   0.00023   0.00540  -0.00572  -0.00246  -1.02334
   D47        1.01079  -0.00025   0.00875  -0.01055   0.00015   1.01094
   D48        1.05973  -0.00011  -0.00635  -0.01244  -0.01815   1.04159
   D49       -3.10832   0.00003   0.00538  -0.00912  -0.00428  -3.11260
   D50       -1.07665  -0.00044   0.00873  -0.01395  -0.00167  -1.07832
   D51        0.64718  -0.00049  -0.50381  -0.06808  -0.57360   0.07358
   D52       -2.45341  -0.00104  -0.53375  -0.06926  -0.60368  -3.05709
   D53       -1.46307  -0.00058  -0.50805  -0.07204  -0.58178  -2.04485
   D54        1.71952  -0.00112  -0.53799  -0.07323  -0.61186   1.10766
   D55        2.78663  -0.00044  -0.51730  -0.06911  -0.58985   2.19678
   D56       -0.31396  -0.00099  -0.54724  -0.07030  -0.61992  -0.93389
   D57       -3.12748   0.00062  -0.00288  -0.01143  -0.01153  -3.13901
   D58       -0.03353  -0.00024  -0.03563  -0.00472  -0.03972  -0.07324
   D59       -0.02049   0.00108   0.02194  -0.01040   0.01380  -0.00669
   D60        3.07346   0.00022  -0.01081  -0.00370  -0.01438   3.05908
   D61        3.12471  -0.00050  -0.00022   0.01971   0.01641   3.14112
   D62       -0.05307   0.00009   0.06508   0.00065   0.06433   0.01126
   D63        0.01545  -0.00093  -0.02454   0.01900  -0.00733   0.00812
   D64        3.12085  -0.00034   0.04076  -0.00006   0.04059  -3.12174
   D65        0.01852  -0.00085  -0.01186  -0.00172  -0.01554   0.00298
   D66        2.96324  -0.00053   0.07225   0.00754   0.07882   3.04206
   D67       -3.07846  -0.00005   0.01871  -0.00808   0.01056  -3.06790
   D68       -0.13374   0.00027   0.10282   0.00118   0.10492  -0.02882
   D69       -0.00442   0.00043   0.01809  -0.02092  -0.00215  -0.00657
   D70        3.12655   0.00043   0.04829  -0.01409   0.03660  -3.12004
   D71       -3.10978  -0.00017  -0.04679  -0.00198  -0.05017   3.12324
   D72        0.02119  -0.00016  -0.01659   0.00486  -0.01142   0.00977
   D73       -0.00842   0.00025  -0.00381   0.01366   0.01064   0.00221
   D74       -2.87530  -0.00055  -0.13046   0.00258  -0.12299  -2.99829
   D75       -3.13913   0.00024  -0.03478   0.00666  -0.02905   3.11500
   D76        0.27717  -0.00056  -0.16142  -0.00442  -0.16268   0.11450
   D77       -0.41226  -0.00024   0.06482   0.02706   0.09436  -0.31789
   D78       -2.41428   0.00141   0.07111   0.04007   0.11436  -2.29992
   D79        1.12041  -0.00208   0.01265  -0.00186   0.01329   1.13369
   D80        2.44321   0.00068   0.19119   0.04029   0.23279   2.67600
   D81        0.44119   0.00233   0.19747   0.05330   0.25278   0.69397
   D82       -2.30731  -0.00116   0.13902   0.01137   0.15171  -2.15560
   D83       -1.06297   0.00003   0.00468   0.00144   0.00628  -1.05669
   D84        3.08942  -0.00002   0.00379  -0.00049   0.00337   3.09279
   D85        1.06792   0.00000   0.00177  -0.00057   0.00090   1.06882
   D86        1.06297   0.00003   0.00530   0.00144   0.00689   1.06987
   D87       -1.06782  -0.00001   0.00441  -0.00049   0.00398  -1.06384
   D88       -3.08932   0.00001   0.00239  -0.00057   0.00151  -3.08781
   D89       -3.14153   0.00003   0.00468   0.00165   0.00652  -3.13501
   D90        1.01086  -0.00002   0.00379  -0.00028   0.00360   1.01447
   D91       -1.01064   0.00000   0.00177  -0.00036   0.00113  -1.00951
   D92       -0.00117  -0.00013  -0.00464  -0.00471  -0.00997  -0.01114
   D93       -3.13907  -0.00021  -0.00149  -0.01794  -0.02038   3.12374
   D94        2.13164   0.00004  -0.00513  -0.00163  -0.00703   2.12461
   D95       -1.00626  -0.00004  -0.00198  -0.01486  -0.01744  -1.02370
   D96       -2.13491  -0.00006  -0.00114  -0.00293  -0.00390  -2.13881
   D97        1.01037  -0.00014   0.00200  -0.01617  -0.01430   0.99607
   D98       -3.13064  -0.00043  -0.00809  -0.00148  -0.01077  -3.14141
   D99       -0.01552   0.00012  -0.00252  -0.00089  -0.00374  -0.01926
   D100       0.00773  -0.00036  -0.01083   0.01009  -0.00169   0.00603
   D101       3.12284   0.00019  -0.00526   0.01068   0.00534   3.12818
   D102       3.13718   0.00021   0.00541   0.00397   0.01052  -3.13548
   D103      -0.01858   0.00019  -0.00768   0.01068   0.00330  -0.01529
   D104      -0.00162   0.00015   0.00779  -0.00605   0.00261   0.00099
   D105       3.12580   0.00013  -0.00529   0.00066  -0.00461   3.12119
   D106      -0.01119   0.00045   0.01014  -0.01069   0.00018  -0.01102
   D107      -3.06556   0.00033   0.01684  -0.00730   0.01006  -3.05549
   D108      -3.12826  -0.00007   0.00486  -0.01124  -0.00642  -3.13468
   D109       0.10056  -0.00019   0.01155  -0.00785   0.00347   0.10403
   D110      -0.00534   0.00012  -0.00173  -0.00042  -0.00259  -0.00793
   D111       3.13351  -0.00005  -0.01614   0.00598  -0.01107   3.12243
   D112      -3.13274   0.00014   0.01135  -0.00714   0.00457  -3.12817
   D113       0.00610  -0.00003  -0.00306  -0.00073  -0.00391   0.00219
   D114       0.01003  -0.00034  -0.00509   0.00674   0.00147   0.01150
   D115       3.07342  -0.00010  -0.01837   0.00511  -0.01534   3.05808
   D116      -3.12874  -0.00017   0.00970   0.00016   0.01017  -3.11857
   D117      -0.06535   0.00008  -0.00357  -0.00147  -0.00664  -0.07200
   D118      -1.75985   0.00133   0.01896  -0.00264   0.01760  -1.74225
   D119       1.03295  -0.00043   0.01039   0.00185   0.00736   1.04031
   D120       2.85424  -0.00051   0.04200  -0.02053   0.02005   2.87429
   D121       1.47973   0.00113   0.03019   0.00031   0.03291   1.51263
   D122      -2.01066  -0.00063   0.02162   0.00480   0.02267  -1.98799
   D123      -0.18937  -0.00072   0.05323  -0.01757   0.03536  -0.15401
   D124      -1.08394   0.00046   0.13268   0.04062   0.17090  -0.91304
   D125       2.44223   0.00210   0.14072   0.03280   0.17610   2.61833
   D126       0.60385   0.00176   0.10925   0.05476   0.16538   0.76923
   D127       2.61545   0.00004   0.31175   0.04252   0.34813   2.96358
   D128      -0.14156   0.00168   0.31980   0.03469   0.35333   0.21177
   D129      -1.97994   0.00134   0.28832   0.05665   0.34261  -1.63733
         Item               Value     Threshold  Converged?
 Maximum Force            0.009015     0.000450     NO 
 RMS     Force            0.001480     0.000300     NO 
 Maximum Displacement     1.397270     0.001800     NO 
 RMS     Displacement     0.250354     0.001200     NO 
 Predicted change in Energy=-5.484214D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384196   -2.648147    3.075850
      2          6           0       -2.924398   -3.641685    1.971206
      3          6           0       -1.832537   -3.057890    1.112451
      4          6           0       -1.737451   -1.816084    0.512622
      5          7           0       -0.617784   -3.693019    0.809054
      6          6           0        0.167390   -2.861839    0.061725
      7          7           0       -0.486440   -1.693409   -0.132064
      8          6           0       -2.046045    4.208536    2.700645
      9          6           0       -0.954223    4.864916    1.797696
     10          6           0       -0.336250    3.845036    0.877046
     11          6           0       -0.642190    2.512274    0.680098
     12          7           0        0.742057    4.094864    0.009018
     13          6           0        1.055118    2.955747   -0.683023
     14          7           0        0.226546    1.968163   -0.293354
     15          6           0        5.226618    0.279513    2.435484
     16          6           0        5.356555   -0.274971    1.001156
     17          6           0        4.044737   -0.345131    0.266688
     18          6           0        2.745542   -0.019457    0.633030
     19          7           0        3.940598   -0.799429   -1.057209
     20          6           0        2.637066   -0.745725   -1.462662
     21          7           0        1.886253   -0.281834   -0.446360
     22          1           0       -4.162974   -3.112149    3.690087
     23          1           0       -3.805041   -1.732895    2.638409
     24          1           0       -2.548645   -2.369590    3.731217
     25          1           0       -3.788510   -3.908567    1.346376
     26          1           0       -2.574478   -4.578031    2.430018
     27          1           0       -2.464413   -1.019449    0.506981
     28          1           0       -0.367752   -4.637670    1.089604
     29          1           0        1.158002   -3.108378   -0.284742
     30          1           0       -2.889529    3.797068    2.101962
     31          1           0       -2.468941    4.969601    3.365348
     32          1           0       -1.614377    3.395949    3.322847
     33          1           0       -1.411486    5.696281    1.207700
     34          1           0       -0.162163    5.326977    2.431879
     35          1           0       -1.367727    1.910756    1.208861
     36          1           0        1.221885    4.985634   -0.080564
     37          1           0        1.858083    2.875048   -1.399723
     38          1           0        4.825669    1.300760    2.437630
     39          1           0        4.580995   -0.353834    3.056196
     40          1           0        6.211716    0.311138    2.910881
     41          1           0        5.806943   -1.277808    1.035448
     42          1           0        6.053535    0.356470    0.430301
     43          1           0        2.385261    0.357313    1.575562
     44          1           0        4.718541   -1.103354   -1.634487
     45          1           0        2.289241   -1.023637   -2.445235
     46          8           0       -1.787380    0.397443   -1.220317
     47          1           0       -2.172700   -0.214847   -1.883707
     48          1           0       -2.000253    1.340347   -1.417358
     49         28           0        0.034179    0.098370   -0.543346
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.555239   0.000000
     3  C    2.535836   1.506796   0.000000
     4  C    3.158201   2.620903   1.382360   0.000000
     5  N    3.726011   2.583351   1.403946   2.205541   0.000000
     6  C    4.663087   3.716643   2.267636   2.219309   1.365965
     7  N    4.427101   3.763398   2.285302   1.412692   2.213909
     8  C    6.996108   7.932815   7.441028   6.417064   8.249401
     9  C    7.999035   8.733496   8.000741   6.848402   8.621419
    10  C    7.502409   7.996668   7.067156   5.843325   7.543617
    11  C    6.315708   6.689294   5.712319   4.467922   6.206681
    12  N    8.479364   8.783351   7.681666   6.429687   7.946090
    13  C    8.077144   8.149085   6.908409   5.656710   7.016479
    14  N    6.760127   6.821076   5.610466   4.339056   5.828995
    15  C    9.117421   9.057064   7.919618   7.522445   7.251436
    16  C    9.291772   8.991659   7.709739   7.275892   6.885686
    17  C    8.269481   7.895662   6.528149   5.971422   5.765554
    18  C    7.102892   6.859991   5.515500   4.831107   4.983775
    19  N    8.611186   8.023582   6.567888   5.978143   5.712673
    20  C    7.776432   7.148980   5.652846   4.917704   4.943813
    21  N    6.766316   6.346305   4.895486   4.050284   4.413893
    22  H    1.095025   2.183811   3.475354   4.202289   4.605012
    23  H    1.098249   2.205487   2.823992   2.966617   4.165001
    24  H    1.097837   2.203873   2.800804   3.365079   3.744159
    25  H    2.177891   1.099240   2.145739   3.046387   3.223147
    26  H    2.190250   1.099862   2.144129   3.464878   2.690618
    27  H    3.177695   3.038365   2.218356   1.078486   3.263321
    28  H    4.123385   2.881952   2.154489   3.189096   1.016656
    29  H    5.668946   4.694647   3.301216   3.269474   2.166013
    30  H    6.537121   7.439984   7.006198   5.946491   7.933085
    31  H    7.677994   8.735292   8.361888   7.397205   9.219675
    32  H    6.302727   7.285011   6.825356   5.922651   7.587214
    33  H    8.775594   9.490493   8.764808   7.551490   9.431216
    34  H    8.625473   9.395693   8.650840   7.562300   9.176136
    35  H    5.323100   5.816700   4.991271   3.809301   5.667852
    36  H    9.457988   9.789385   8.686257   7.441297   8.915986
    37  H    8.832775   8.758030   7.425056   6.212217   7.358540
    38  H    9.132528   9.203741   8.067567   7.516310   7.564474
    39  H    8.289060   8.265476   7.226580   6.966398   6.574732
    40  H   10.043212   9.998819   8.904758   8.571230   8.191034
    41  H    9.514100   9.093946   7.844506   7.581620   6.867431
    42  H   10.251703   9.948010   8.620517   8.088648   7.813342
    43  H    6.676098   6.658904   5.446826   4.780193   5.100099
    44  H    9.498842   8.823755   7.367666   6.840898   6.415109
    45  H    8.081417   7.317182   5.812433   5.058769   5.115348
    46  O    5.502952   5.271924   4.169313   2.811631   4.713616
    47  H    5.655605   5.212353   4.144341   2.914754   4.665447
    48  H    6.165411   6.095658   5.076667   3.709035   5.674760
    49  Ni   5.685703   5.391118   4.023465   2.814049   4.077826
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.352877   0.000000
     8  C    7.864693   6.729752   0.000000
     9  C    7.998397   6.852330   1.561482   0.000000
    10  C    6.774997   5.631629   2.526073   1.506533   0.000000
    11  C    5.469817   4.286215   2.988432   2.623226   1.381536
    12  N    6.980597   5.918886   3.877020   2.582579   1.406638
    13  C    5.931864   4.928956   4.757720   3.719724   2.271686
    14  N    4.843398   3.733829   4.375840   3.762696   2.282374
    15  C    6.410820   6.566868   8.270378   7.722401   6.788754
    16  C    5.873827   6.118557   8.819783   8.177948   7.028363
    17  C    4.627055   4.744304   7.984839   7.380933   6.092871
    18  C    3.879742   3.719300   6.716417   6.237131   4.948868
    19  N    4.443269   4.610179   8.662625   8.012151   6.603319
    20  C    3.591795   3.524895   7.988075   7.416642   5.948943
    21  N    3.141507   2.778669   6.747594   6.292307   4.870521
    22  H    5.655062   5.489860   7.684582   8.804021   8.423743
    23  H    4.867651   4.323215   6.196656   7.236372   6.800605
    24  H    4.591768   4.431123   6.677307   7.656289   7.187668
    25  H    4.288952   4.242213   8.411752   9.230973   8.500396
    26  H    4.008986   4.386936   8.806602   9.601787   8.852653
    27  H    3.243307   2.185172   5.684982   6.210666   5.322523
    28  H    2.120492   3.189863   9.146992   9.546962   8.485427
    29  H    1.078022   2.174772   8.527349   8.507142   7.206421
    30  H    7.605811   6.396174   1.113190   2.231207   2.832305
    31  H    8.899192   7.781896   1.095396   2.182399   3.464775
    32  H    7.278017   6.253816   1.110753   2.218052   2.795931
    33  H    8.777672   7.566915   2.201121   1.117297   2.166234
    34  H    8.531292   7.480961   2.207296   1.114920   2.154985
    35  H    5.142973   3.945219   2.822291   3.040522   2.217090
    36  H    7.919282   6.894247   4.361006   2.877131   2.155403
    37  H    6.156796   5.289097   5.816651   4.700226   3.307514
    38  H    6.683691   6.617165   7.466243   6.820548   5.962731
    39  H    5.893798   6.135010   8.053527   7.710889   6.823379
    40  H    7.397253   7.625157   9.133703   8.563105   7.713675
    41  H    5.938168   6.414240   9.723285   9.166649   8.000465
    42  H    6.718635   6.876738   9.251815   8.444201   7.293766
    43  H    4.192087   3.920219   5.977809   5.614266   4.478700
    44  H    5.165498   5.449519   9.631675   8.920783   7.506348
    45  H    3.763786   3.674746   8.523522   7.949691   6.452498
    46  O    4.010944   2.692285   5.474055   5.455352   4.288428
    47  H    4.033273   2.845676   6.371706   6.390728   5.241847
    48  H    4.954264   3.625919   5.018620   4.883988   3.782415
    49  Ni   3.024350   1.910672   5.634206   5.401609   4.023958
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207052   0.000000
    13  C    2.221626   1.369130   0.000000
    14  N    1.413637   2.209081   1.346735   0.000000
    15  C    6.519931   6.368353   5.855657   5.941280   0.000000
    16  C    6.622443   6.432215   5.637052   5.746685   1.543254
    17  C    5.504811   5.539643   4.553632   4.499284   2.547685
    18  C    4.229492   4.618547   3.666246   3.339784   3.081227
    19  N    5.915028   5.943199   4.750511   4.694381   3.875160
    20  C    5.095046   5.402610   4.100157   3.813538   4.790870
    21  N    3.933061   4.546651   3.350928   2.800093   4.447265
    22  H    7.286295   9.463119   9.119865   7.806745  10.061900
    23  H    5.644473   7.845545   7.525717   6.208604   9.255367
    24  H    6.064363   8.153076   7.799476   6.535668   8.315731
    25  H    7.181257   9.293517   8.642799   7.303789   9.999934
    26  H    7.554362   9.595820   8.923161   7.623330   9.189824
    27  H    3.977881   6.056865   5.441084   4.099711   8.034823
    28  H    7.166917   8.868849   7.926332   6.775160   7.568821
    29  H    5.980245   7.221219   6.078060   5.161293   5.952400
    30  H    2.953460   4.202084   4.901449   4.335015   8.851907
    31  H    4.072597   4.726587   5.732705   5.446135   9.059977
    32  H    2.951297   4.125860   4.833940   4.301684   7.569596
    33  H    3.317843   2.939238   4.143609   4.339951   8.655244
    34  H    3.349882   2.864606   4.099649   4.342766   7.383485
    35  H    1.080657   3.265140   3.246754   2.191267   6.902966
    36  H    3.189183   1.015741   2.123961   3.184511   6.672027
    37  H    3.272403   2.172100   1.079316   2.169886   5.726486
    38  H    5.869767   5.511901   5.166673   5.390327   1.097137
    39  H    6.414208   6.619188   6.112846   5.964258   1.096923
    40  H    7.536406   7.256346   6.819135   6.988213   1.094268
    41  H    7.488812   7.454679   6.592114   6.591120   2.173046
    42  H    7.038652   6.508830   5.742813   6.088927   2.170362
    43  H    3.822456   4.373038   3.690845   3.278373   2.969651
    44  H    6.867860   6.747963   5.549977   5.604540   4.328410
    45  H    5.555507   5.883553   4.523709   4.223289   5.843612
    46  O    3.065216   4.645453   3.861787   2.717043   7.910432
    47  H    4.043853   5.536409   4.681145   3.612636   8.581940
    48  H    2.759904   4.140311   3.533279   2.572193   8.258173
    49  Ni   2.789484   4.096116   3.037504   1.896214   5.988962
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505069   0.000000
    18  C    2.649187   1.388588   0.000000
    19  N    2.552813   1.403543   2.212107   0.000000
    20  C    3.699679   2.265538   2.220621   1.366189   0.000000
    21  N    3.760099   2.274092   1.404386   2.204852   1.346026
    22  H   10.290838   9.313569   8.163207   9.672299   8.853888
    23  H    9.420243   8.316848   7.061697   8.632720   7.700261
    24  H    8.621650   7.718425   6.568890   8.216124   7.516975
    25  H    9.846542   8.673151   7.637269   8.670816   7.693002
    26  H    9.135603   8.149322   7.232730   8.299686   7.549816
    27  H    7.871848   6.548395   5.306553   6.596913   5.475354
    28  H    7.197822   6.210727   5.588287   6.156522   5.539876
    29  H    5.225856   4.033961   3.592217   3.697402   3.026096
    30  H    9.262352   8.283120   6.962589   8.818093   7.992919
    31  H    9.712534   8.959691   7.716677   9.691383   9.057921
    32  H    8.213391   7.440521   6.157029   8.224587   7.624259
    33  H    9.028006   8.194787   7.090895   8.716012   8.063562
    34  H    7.992811   7.386397   6.346255   8.157158   7.738271
    35  H    7.073649   5.938979   4.579988   6.376400   5.498389
    36  H    6.777874   6.042030   5.280310   6.466234   6.063118
    37  H    5.284520   4.234139   3.646618   4.237448   3.704156
    38  H    2.197323   2.834044   3.053929   4.172295   4.918370
    39  H    2.197931   2.840599   3.058174   4.186736   4.934827
    40  H    2.172988   3.481128   4.160801   4.705006   5.746562
    41  H    1.099867   2.136879   3.334301   2.844521   4.070846
    42  H    1.100170   2.134077   3.335451   2.830776   4.058375
    43  H    3.091652   2.227204   1.077091   3.269343   3.242052
    44  H    2.835471   2.154850   3.195182   1.015291   2.118953
    45  H    4.674026   3.301009   3.269909   2.168840   1.078734
    46  O    7.511516   6.064336   4.914883   5.853958   4.576164
    47  H    8.063233   6.580098   5.528223   6.196551   4.857258
    48  H    7.910821   6.497595   5.345627   6.324718   5.085123
    49  Ni   5.554508   4.115510   2.957911   4.041065   2.886634
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.855827   0.000000
    23  H    6.634169   1.771012   0.000000
    24  H    6.440434   1.777398   1.782734   0.000000
    25  H    6.969219   2.503495   2.530448   3.097286   0.000000
    26  H    6.828542   2.501980   3.106849   2.563396   1.759641
    27  H    4.514558   4.170931   2.617112   3.496523   3.287068
    28  H    5.139361   4.847003   4.759356   4.108357   3.507008
    29  H    2.923324   6.641692   5.921871   5.514796   5.269613
    30  H    6.777866   7.202852   5.630846   6.387358   7.794606
    31  H    7.815011   8.263769   6.872922   7.348737   9.199966
    32  H    6.323560   6.998968   5.618942   5.855003   7.873325
    33  H    7.024874   9.556221   7.935281   8.527575   9.895583
    34  H    6.628651   9.423821   7.947012   8.162151   9.981180
    35  H    4.258590   6.260947   4.610889   5.106683   6.304253
    36  H    5.321786  10.430177   8.820512   9.101972  10.307619
    37  H    3.297817   9.899789   8.343298   8.558740   9.243510
    38  H    4.411595  10.091487   9.150548   8.338186  10.125808
    39  H    4.419809   9.190599   8.508934   7.439804   9.252471
    40  H    5.507478  10.952637  10.226815   9.197999  10.966226
    41  H    4.308077  10.479082   9.755348   8.847316   9.954409
    42  H    4.306066  11.270962  10.316623   9.608587  10.765480
    43  H    2.178459   7.706346   6.619551   6.035419   7.507709
    44  H    3.179370  10.548348   9.555386   9.121739   9.440586
    45  H    2.169833   9.145225   7.967858   7.960232   7.722576
    46  O    3.815233   6.486351   4.847583   5.723083   5.397606
    47  H    4.306455   6.589592   5.041680   6.025912   5.166027
    48  H    4.321948   7.112529   5.399196   6.369630   6.195738
    49  Ni   1.893183   6.770928   5.311940   5.570789   5.851455
                   26         27         28         29         30
    26  H    0.000000
    27  H    4.046442   0.000000
    28  H    2.582616   4.222198   0.000000
    29  H    4.843678   4.255859   2.560368   0.000000
    30  H    8.387441   5.091515   8.861660   8.352487   0.000000
    31  H    9.593918   6.636190  10.094239   9.577663   1.774225
    32  H    8.081046   5.305413   8.430924   7.937698   1.810379
    33  H   10.411921   6.833791  10.387197   9.292560   2.567357
    34  H   10.194530   7.020165  10.056746   8.959803   3.144517
    35  H    6.712066   3.206471   6.625409   5.813937   2.582960
    36  H   10.591463   7.070716   9.823655   8.096838   4.804147
    37  H    9.479605   6.122630   8.221436   6.126555   5.970907
    38  H    9.451054   7.890252   8.003358   6.348511   8.115941
    39  H    8.332871   7.521922   6.834385   5.519625   8.599376
    40  H   10.066401   9.100793   8.431912   6.888043   9.779505
    41  H    9.115070   8.292247   7.029826   5.167837  10.125237
    42  H   10.138579   8.628701   8.161435   6.040091   9.726796
    43  H    7.048882   5.153318   5.724080   4.120426   6.319210
    44  H    9.043324   7.495849   6.766272   4.303413   9.790705
    45  H    7.749682   5.595786   5.711036   3.208360   8.410461
    46  O    6.220917   2.334419   5.718692   4.673473   4.879520
    47  H    6.148741   2.539265   5.626702   4.692844   5.700426
    48  H    7.082318   3.080123   6.684804   5.572122   4.383138
    49  Ni   6.124925   2.931837   5.025748   3.407798   5.406116
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.791220   0.000000
    33  H    2.510323   3.131540   0.000000
    34  H    2.514022   2.575192   1.787682   0.000000
    35  H    3.901236   2.595299   3.785778   3.823575   0.000000
    36  H    5.049432   4.706877   3.016503   2.888681   4.221798
    37  H    6.768766   5.884895   5.044610   4.977401   4.259157
    38  H    8.217809   6.829905   7.728870   6.410064   6.343510
    39  H    8.839464   7.246696   8.713820   7.426906   6.627843
    40  H    9.862131   8.422203   9.487560   8.124926   7.931180
    41  H   10.627738   9.063784  10.038591   9.011295   7.853209
    42  H   10.125615   8.740831   9.211106   8.206532   7.622145
    43  H    6.931076   5.318215   6.561645   5.649797   4.078305
    44  H   10.655469   9.215462   9.585942   9.039123   7.362889
    45  H    9.608438   8.248742   8.496859   8.374122   5.944451
    46  O    6.511335   5.446220   5.840740   6.346666   2.892599
    47  H    7.383688   6.360643   6.713991   7.306049   3.837987
    48  H    6.022079   5.181114   5.119740   5.838528   2.760884
    49  Ni   6.728476   5.342210   6.040920   6.019040   2.884495
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.568949   0.000000
    38  H    5.736449   5.100022   0.000000
    39  H    7.045055   6.139637   1.783303   0.000000
    40  H    7.463114   6.641466   1.767610   1.767076   0.000000
    41  H    7.842126   6.226537   3.094839   2.537735   2.491153
    42  H    6.710811   5.224371   2.535490   3.093255   2.486032
    43  H    5.051489   3.933094   2.754786   2.742126   4.053020
    44  H    7.191456   4.905610   4.730051   4.752179   4.989062
    45  H    6.545399   4.059401   5.973162   5.997209   6.771663
    46  O    5.604124   4.411361   7.611108   7.707734   9.003321
    47  H    6.466802   5.101853   8.363503   8.368652   9.672806
    48  H    5.045524   4.152394   7.839369   8.136077   9.339666
    49  Ni   5.050759   3.430736   5.769778   5.816762   7.080885
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760078   0.000000
    43  H    3.830568   3.842897   0.000000
    44  H    2.888531   2.859484   4.228730   0.000000
    45  H    4.955197   4.933894   4.252417   2.562257   0.000000
    46  O    8.097448   8.012875   5.022895   6.689613   4.487619
    47  H    8.563063   8.564577   5.750558   6.952751   4.569286
    48  H    8.592049   8.321380   5.399691   7.152692   5.004470
    49  Ni   6.140949   6.103053   3.175596   4.957618   3.156167
                   46         47         48         49
    46  O    0.000000
    47  H    0.981558   0.000000
    48  H    0.986513   1.632742   0.000000
    49  Ni   1.966166   2.600958   2.538763   0.000000
 Stoichiometry    C15H26N6NiO(2+)
 Framework group  C1[X(C15H26N6NiO)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.866724    1.211362    1.981819
      2          6           0       -5.177546    0.046975    0.998781
      3          6           0       -3.929689   -0.470025    0.330949
      4          6           0       -2.891697    0.215211   -0.272329
      5          7           0       -3.552480   -1.820500    0.260269
      6          6           0       -2.339366   -1.932581   -0.357511
      7          7           0       -1.898152   -0.697812   -0.690606
      8          6           0        1.111325    4.833463    1.683758
      9          6           0        2.417032    4.359232    0.970694
     10          6           0        2.174115    3.089519    0.197090
     11          6           0        1.008809    2.379470   -0.018631
     12          7           0        3.168171    2.354858   -0.474294
     13          6           0        2.610128    1.257547   -1.073472
     14          7           0        1.289177    1.243262   -0.811598
     15          6           0        3.119220   -3.112780    2.790436
     16          6           0        2.943866   -3.789644    1.414667
     17          6           0        2.088115   -2.996913    0.463614
     18          6           0        1.420333   -1.785894    0.588820
     19          7           0        1.818474   -3.421051   -0.846856
     20          6           0        1.026014   -2.502796   -1.475574
     21          7           0        0.761274   -1.499785   -0.617864
     22          1           0       -5.791961    1.548137    2.460984
     23          1           0       -4.430980    2.071323    1.455754
     24          1           0       -4.168653    0.891931    2.766616
     25          1           0       -5.889255    0.399342    0.238758
     26          1           0       -5.678480   -0.772994    1.533957
     27          1           0       -2.792039    1.278289   -0.424204
     28          1           0       -4.108344   -2.599828    0.602689
     29          1           0       -1.822073   -2.864476   -0.519101
     30          1           0        0.304423    5.076845    0.956526
     31          1           0        1.320483    5.750125    2.245785
     32          1           0        0.739608    4.061953    2.391127
     33          1           0        2.782152    5.166587    0.290094
     34          1           0        3.223105    4.192349    1.722654
     35          1           0        0.026747    2.572348    0.389007
     36          1           0        4.153883    2.598705   -0.499604
     37          1           0        3.161282    0.519715   -1.636284
     38          1           0        3.601671   -2.131757    2.697996
     39          1           0        2.157944   -2.985799    3.303333
     40          1           0        3.754071   -3.733360    3.430177
     41          1           0        2.504375   -4.788601    1.551195
     42          1           0        3.933082   -3.947754    0.959884
     43          1           0        1.360564   -1.134350    1.444415
     44          1           0        2.174523   -4.271763   -1.271514
     45          1           0        0.688281   -2.582250   -2.496990
     46          8           0       -1.121111    1.498858   -2.039401
     47          1           0       -1.762299    1.266306   -2.745273
     48          1           0       -0.550114    2.262284   -2.293076
     49         28           0       -0.189714    0.080005   -1.046847
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2057069      0.1816276      0.1209609
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       91 beta electrons
       nuclear repulsion energy      2237.1049976933 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13280 LenP2D=   52576.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.51D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Ni_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998700    0.004778    0.001405    0.050739 Ang=   5.84 deg.
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1159.75957017     A.U. after   18 cycles
            NFock= 18  Conv=0.72D-08     -V/T= 2.0638
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13280 LenP2D=   52576.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000080085   -0.000679110    0.000729272
      3        6           0.001405865    0.000192306   -0.000041892
      4        6          -0.000552354    0.000783993    0.000400353
      5        7          -0.001532070   -0.001579298   -0.001335692
      6        6          -0.000504342    0.005193950    0.000013314
      7        7          -0.001589318   -0.004534161    0.001408352
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.003138692    0.004163847    0.002707576
     10        6           0.002547649    0.003785363   -0.001149492
     11        6          -0.000319619   -0.002714407    0.000805932
     12        7          -0.000857285   -0.000563817   -0.000773789
     13        6          -0.000078316   -0.000838088    0.002546965
     14        7          -0.000053231    0.004681568    0.000338314
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000522053    0.000428212    0.000442048
     17        6          -0.001000457    0.000152031    0.000091694
     18        6           0.000791465   -0.001832799    0.000789911
     19        7          -0.000107274    0.000462305   -0.001200574
     20        6           0.000280485   -0.001015392   -0.001476437
     21        7           0.000190305    0.006324007    0.004890928
     22        1           0.000059028    0.000379146    0.000053579
     23        1           0.000117274   -0.000925762    0.000436876
     24        1          -0.001061337   -0.000435860   -0.000383723
     25        1           0.001067652   -0.000061295    0.000082782
     26        1          -0.000378895    0.001460619    0.000073527
     27        1           0.001845298   -0.001899828    0.001115827
     28        1          -0.000350404    0.001341036   -0.000480675
     29        1          -0.001060379    0.000423932    0.000249643
     30        1           0.008493046    0.003572022    0.004176871
     31        1           0.000608854   -0.001635537    0.000920147
     32        1          -0.003989346    0.007112132   -0.004068741
     33        1           0.004972866   -0.008642862    0.004993822
     34        1          -0.007393839   -0.004235744   -0.004840076
     35        1           0.000276001    0.001574130   -0.002352952
     36        1          -0.000735136   -0.000312507   -0.001056301
     37        1          -0.001538032    0.000132719    0.000141924
     38        1          -0.000007584   -0.000056727   -0.000024853
     39        1          -0.000023833    0.000032536   -0.000064043
     40        1           0.000045608   -0.000025368   -0.000028941
     41        1          -0.000208698    0.000048030    0.000183118
     42        1          -0.000039230   -0.000127073    0.000010510
     43        1           0.000316441    0.000148210   -0.000282951
     44        1          -0.000130051   -0.000255128    0.000337520
     45        1           0.000020862   -0.000195821    0.000271843
     46        8           0.000250811    0.013269467   -0.004956643
     47        1           0.000873306    0.000376058    0.004093435
     48        1          -0.001001359   -0.007259235    0.001053520
     49       28           0.001801596   -0.012413526   -0.005305815
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.013269467 RMS     0.002776229

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.011103240 RMS     0.001669229
 Search for a local minimum.
 Step number  11 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   10   11
 DE= -4.90D-03 DEPred=-5.48D-03 R= 8.93D-01
 TightC=F SS=  1.41D+00  RLast= 1.93D+00 DXNew= 5.0454D+00 5.7779D+00
 Trust test= 8.93D-01 RLast= 1.93D+00 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00128   0.00230   0.00230   0.00232   0.00716
     Eigenvalues ---    0.00789   0.00897   0.01145   0.01266   0.01330
     Eigenvalues ---    0.01382   0.01430   0.01519   0.01595   0.01808
     Eigenvalues ---    0.01825   0.01838   0.01878   0.01917   0.01940
     Eigenvalues ---    0.01992   0.02033   0.02129   0.02173   0.02208
     Eigenvalues ---    0.02246   0.02283   0.02293   0.02424   0.02783
     Eigenvalues ---    0.03575   0.03944   0.03966   0.04110   0.04178
     Eigenvalues ---    0.04559   0.05300   0.05302   0.05361   0.05382
     Eigenvalues ---    0.05391   0.05495   0.05570   0.05579   0.05657
     Eigenvalues ---    0.06994   0.08824   0.09195   0.09282   0.09530
     Eigenvalues ---    0.10905   0.12075   0.12517   0.12647   0.12856
     Eigenvalues ---    0.13106   0.13922   0.15394   0.15949   0.15980
     Eigenvalues ---    0.15991   0.15995   0.15995   0.15997   0.15999
     Eigenvalues ---    0.15999   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16004   0.16008   0.16021   0.16063
     Eigenvalues ---    0.16078   0.16237   0.16762   0.21934   0.22120
     Eigenvalues ---    0.22579   0.22678   0.22801   0.23095   0.23309
     Eigenvalues ---    0.23715   0.23818   0.24438   0.24595   0.24952
     Eigenvalues ---    0.25167   0.27368   0.27819   0.28020   0.31696
     Eigenvalues ---    0.32082   0.32188   0.33709   0.33718   0.33761
     Eigenvalues ---    0.33833   0.33845   0.34005   0.34021   0.34023
     Eigenvalues ---    0.34087   0.34110   0.34165   0.34238   0.34254
     Eigenvalues ---    0.34387   0.35643   0.36076   0.36197   0.36305
     Eigenvalues ---    0.36336   0.36360   0.38901   0.39124   0.39988
     Eigenvalues ---    0.40655   0.42645   0.42804   0.42980   0.45406
     Eigenvalues ---    0.45429   0.45539   0.45571   0.45728   0.45910
     Eigenvalues ---    0.49465   0.49799   0.50075   0.53138   0.54342
     Eigenvalues ---    0.54428   0.54805   0.591161000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-2.85348707D-03 EMin= 1.27559533D-03
 Quartic linear search produced a step of  0.07125.
 Iteration  1 RMS(Cart)=  0.04055098 RMS(Int)=  0.00068659
 Iteration  2 RMS(Cart)=  0.00111970 RMS(Int)=  0.00012550
 Iteration  3 RMS(Cart)=  0.00000134 RMS(Int)=  0.00012550
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00012550
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39520  -0.00053   0.00000   0.00000   0.00000  -6.39520
    Y1       -5.00427  -0.00038   0.00000   0.00000   0.00000  -5.00427
    Z1        5.81251   0.00085   0.00000   0.00000   0.00000   5.81251
    X8       -3.86647  -0.00042   0.00000   0.00000   0.00000  -3.86647
    Y8        7.95298   0.00429   0.00000   0.00000   0.00000   7.95298
    Z8        5.10348   0.00262   0.00000   0.00000   0.00000   5.10348
   X15        9.87688  -0.00029   0.00000   0.00000   0.00000   9.87688
   Y15        0.52820  -0.00012   0.00000   0.00000   0.00000   0.52820
   Z15        4.60240   0.00007   0.00000   0.00000   0.00000   4.60240
    R1        2.93898  -0.00081  -0.00020  -0.00376  -0.00383   2.93515
    R2        2.06930  -0.00017  -0.00005  -0.00055  -0.00057   2.06873
    R3        2.07539  -0.00099  -0.00002  -0.00201  -0.00212   2.07327
    R4        2.07461  -0.00115  -0.00004  -0.00225  -0.00232   2.07229
    R5        2.84743  -0.00015   0.00022  -0.00085  -0.00066   2.84677
    R6        2.07726  -0.00087   0.00013  -0.00164  -0.00151   2.07576
    R7        2.07844  -0.00133   0.00009  -0.00211  -0.00202   2.07641
    R8        2.61228  -0.00085  -0.00026  -0.00005  -0.00046   2.61182
    R9        2.65307  -0.00181  -0.00010  -0.00327  -0.00336   2.64972
   R10        2.66960  -0.00034   0.00005  -0.00034  -0.00034   2.66926
   R11        2.03804  -0.00265   0.00009  -0.00473  -0.00464   2.03340
   R12        2.58130  -0.00034   0.00004  -0.00034  -0.00024   2.58106
   R13        1.92120  -0.00146  -0.00002  -0.00209  -0.00211   1.91909
   R14        2.55657  -0.00511   0.00009  -0.00549  -0.00538   2.55119
   R15        2.03717  -0.00115   0.00005  -0.00221  -0.00216   2.03501
   R16        3.61065   0.00085  -0.00132   0.00409   0.00267   3.61332
   R17        2.95077  -0.00679  -0.00044  -0.01677  -0.01714   2.93363
   R18        2.10362  -0.01000   0.00035  -0.01946  -0.01913   2.08450
   R19        2.07000  -0.00081  -0.00008  -0.00143  -0.00138   2.06862
   R20        2.09902  -0.00903   0.00020  -0.01718  -0.01711   2.08191
   R21        2.84693  -0.00190  -0.00031  -0.00343  -0.00385   2.84309
   R22        2.11139  -0.01110   0.00057  -0.02235  -0.02178   2.08960
   R23        2.10689  -0.00976   0.00038  -0.01838  -0.01801   2.08889
   R24        2.61073  -0.00022  -0.00047   0.00027  -0.00041   2.61032
   R25        2.65816  -0.00105   0.00056  -0.00174  -0.00119   2.65697
   R26        2.67139  -0.00236  -0.00039  -0.00485  -0.00536   2.66603
   R27        2.04215  -0.00221  -0.00002  -0.00442  -0.00444   2.03770
   R28        2.58728  -0.00129  -0.00021  -0.00069  -0.00083   2.58645
   R29        1.91947  -0.00053  -0.00002  -0.00089  -0.00091   1.91856
   R30        2.54496  -0.00233   0.00033  -0.00216  -0.00178   2.54318
   R31        2.03961  -0.00125   0.00006  -0.00255  -0.00249   2.03712
   R32        3.58333   0.00165  -0.00156   0.01223   0.01053   3.59386
   R33        2.91633  -0.00017   0.00005  -0.00094  -0.00085   2.91548
   R34        2.07329  -0.00005   0.00000  -0.00010  -0.00015   2.07314
   R35        2.07288  -0.00004   0.00000   0.00005   0.00006   2.07294
   R36        2.06787   0.00003   0.00001  -0.00011  -0.00007   2.06780
   R37        2.84417   0.00074  -0.00019   0.00254   0.00233   2.84650
   R38        2.07845  -0.00012  -0.00001  -0.00018  -0.00019   2.07826
   R39        2.07902  -0.00010   0.00003  -0.00003   0.00000   2.07902
   R40        2.62405  -0.00039  -0.00010   0.00190   0.00172   2.62577
   R41        2.65231   0.00068  -0.00012  -0.00083  -0.00094   2.65137
   R42        2.65391   0.00052  -0.00004   0.00237   0.00229   2.65619
   R43        2.03541  -0.00030   0.00002  -0.00052  -0.00050   2.03490
   R44        2.58172  -0.00037   0.00010  -0.00148  -0.00135   2.58038
   R45        1.91862  -0.00022   0.00002  -0.00018  -0.00016   1.91846
   R46        2.54362   0.00133  -0.00028   0.00110   0.00082   2.54444
   R47        2.03851  -0.00020   0.00004  -0.00038  -0.00034   2.03818
   R48        3.57760   0.00027  -0.00319  -0.00630  -0.00954   3.56805
   R49        1.85488  -0.00334   0.00036  -0.00353  -0.00318   1.85170
   R50        1.86424  -0.00693   0.00112  -0.00430  -0.00318   1.86106
   R51        3.71552   0.00079   0.00341   0.02407   0.02749   3.74300
    A1        1.91557   0.00037   0.00003   0.00000  -0.00004   1.91553
    A2        1.94203  -0.00003   0.00028   0.00105   0.00133   1.94337
    A3        1.94023   0.00024  -0.00028   0.00119   0.00088   1.94111
    A4        1.87971  -0.00029  -0.00036  -0.00277  -0.00310   1.87661
    A5        1.89014  -0.00035   0.00028  -0.00139  -0.00113   1.88901
    A6        1.89438   0.00004   0.00005   0.00174   0.00186   1.89625
    A7        1.95144   0.00083   0.00011   0.00318   0.00313   1.95457
    A8        1.90332  -0.00012  -0.00014  -0.00201  -0.00214   1.90118
    A9        1.91944  -0.00036   0.00004   0.00065   0.00076   1.92020
   A10        1.91743  -0.00065   0.00084  -0.00460  -0.00372   1.91371
   A11        1.91458   0.00005  -0.00069   0.00178   0.00113   1.91571
   A12        1.85514   0.00020  -0.00016   0.00083   0.00066   1.85579
   A13        2.27207   0.00011   0.00025   0.00154   0.00151   2.27358
   A14        2.18323   0.00035   0.00004  -0.00124  -0.00104   2.18219
   A15        1.82668  -0.00045  -0.00014   0.00032   0.00016   1.82684
   A16        1.91446  -0.00021   0.00022   0.00075   0.00106   1.91553
   A17        2.23885  -0.00044   0.00013  -0.00265  -0.00267   2.23618
   A18        2.12985   0.00065  -0.00034   0.00178   0.00128   2.13113
   A19        1.91804  -0.00034   0.00016  -0.00260  -0.00250   1.91554
   A20        2.18158   0.00021  -0.00009   0.00134   0.00123   2.18280
   A21        2.18341   0.00013  -0.00002   0.00147   0.00142   2.18483
   A22        1.90297   0.00087  -0.00011   0.00436   0.00422   1.90719
   A23        2.17108  -0.00022   0.00023  -0.00087  -0.00066   2.17042
   A24        2.20878  -0.00063  -0.00014  -0.00321  -0.00336   2.20543
   A25        1.86253   0.00014  -0.00014  -0.00274  -0.00296   1.85957
   A26        2.00530   0.00266  -0.00084   0.01186   0.01031   2.01561
   A27        2.35897  -0.00295   0.00419  -0.00501  -0.00075   2.35823
   A28        1.95432  -0.00230   0.00032  -0.00988  -0.00955   1.94477
   A29        1.90582   0.00181  -0.00001   0.00788   0.00779   1.91361
   A30        1.93875   0.00099  -0.00029   0.00401   0.00377   1.94252
   A31        1.86569   0.00069  -0.00085   0.00831   0.00742   1.87311
   A32        1.90215   0.00048   0.00054   0.00138   0.00203   1.90418
   A33        1.89484  -0.00169   0.00025  -0.01175  -0.01149   1.88334
   A34        1.93438   0.00350  -0.00095   0.01219   0.01092   1.94530
   A35        1.90919   0.00005   0.00039   0.00315   0.00371   1.91291
   A36        1.91987  -0.00204  -0.00026  -0.00895  -0.00917   1.91070
   A37        1.92720  -0.00202   0.00107  -0.01043  -0.00929   1.91791
   A38        1.91426  -0.00032  -0.00028   0.00259   0.00241   1.91668
   A39        1.85744   0.00068   0.00009   0.00083   0.00088   1.85833
   A40        2.27753  -0.00199   0.00032  -0.00505  -0.00505   2.27248
   A41        2.17891   0.00210  -0.00046   0.00655   0.00640   2.18531
   A42        1.82670  -0.00010   0.00018  -0.00153  -0.00137   1.82534
   A43        1.91069  -0.00025  -0.00009   0.00358   0.00354   1.91423
   A44        2.23432   0.00023   0.00020  -0.00270  -0.00263   2.23169
   A45        2.13564   0.00003  -0.00021   0.00053   0.00020   2.13584
   A46        1.91711  -0.00055  -0.00015  -0.00211  -0.00238   1.91473
   A47        2.18011   0.00066  -0.00004   0.00148   0.00144   2.18156
   A48        2.18590  -0.00011   0.00023   0.00059   0.00083   2.18673
   A49        1.89989   0.00051  -0.00023   0.00375   0.00341   1.90330
   A50        2.17482  -0.00005   0.00013  -0.00014  -0.00008   2.17474
   A51        2.20809  -0.00044   0.00008  -0.00298  -0.00297   2.20512
   A52        1.87034   0.00041   0.00031  -0.00353  -0.00325   1.86709
   A53        1.99104  -0.00176   0.00117  -0.00055  -0.00009   1.99094
   A54        2.41489   0.00135  -0.00013   0.00531   0.00533   2.42022
   A55        1.94661  -0.00002  -0.00007  -0.00014  -0.00019   1.94642
   A56        1.94769  -0.00003   0.00002   0.00040   0.00040   1.94809
   A57        1.91598  -0.00005   0.00010  -0.00022  -0.00016   1.91582
   A58        1.89784   0.00001   0.00006  -0.00008   0.00002   1.89786
   A59        1.87679   0.00005  -0.00003   0.00007   0.00006   1.87685
   A60        1.87623   0.00006  -0.00008  -0.00003  -0.00014   1.87609
   A61        1.97895   0.00055  -0.00062   0.00606   0.00533   1.98428
   A62        1.91038  -0.00014   0.00032  -0.00132  -0.00094   1.90944
   A63        1.90644  -0.00022  -0.00004  -0.00130  -0.00134   1.90510
   A64        1.90670  -0.00021   0.00031  -0.00152  -0.00118   1.90552
   A65        1.90257  -0.00013   0.00006  -0.00203  -0.00195   1.90062
   A66        1.85466   0.00012   0.00002  -0.00028  -0.00028   1.85438
   A67        2.31286  -0.00012  -0.00060   0.00528   0.00457   2.31743
   A68        2.14131  -0.00018   0.00057  -0.00513  -0.00446   2.13685
   A69        1.82900   0.00030   0.00003  -0.00016  -0.00013   1.82888
   A70        1.90274  -0.00005  -0.00010   0.00036   0.00028   1.90302
   A71        2.24704  -0.00016   0.00028   0.00020   0.00044   2.24748
   A72        2.13324   0.00022  -0.00017  -0.00037  -0.00058   2.13266
   A73        1.91559   0.00003   0.00002   0.00013   0.00013   1.91572
   A74        2.18506  -0.00013   0.00014  -0.00075  -0.00060   2.18446
   A75        2.18231   0.00011  -0.00017   0.00073   0.00056   2.18287
   A76        1.89831  -0.00013  -0.00011   0.00213   0.00199   1.90030
   A77        2.17468   0.00007   0.00011  -0.00069  -0.00057   2.17412
   A78        2.21014   0.00006   0.00000  -0.00142  -0.00141   2.20873
   A79        1.87906  -0.00014   0.00016  -0.00239  -0.00222   1.87684
   A80        2.21483   0.00222  -0.00436   0.01512   0.01055   2.22539
   A81        2.18489  -0.00205   0.00411  -0.01147  -0.00724   2.17765
   A82        1.95683  -0.00086  -0.00031   0.00264   0.00179   1.95862
   A83        2.09614  -0.00168   0.00246  -0.00315  -0.00112   2.09502
   A84        1.99772   0.00411  -0.00975   0.02240   0.01221   2.00993
   A85        2.74913  -0.00072  -0.00055  -0.01185  -0.01278   2.73636
   A86        1.63805  -0.00086  -0.00004  -0.00177  -0.00217   1.63588
   A87        1.53511   0.00099  -0.00087   0.00671   0.00510   1.54021
   A88        1.66296   0.00047  -0.00024   0.00041   0.00040   1.66336
   A89        1.56019  -0.00145  -0.00146  -0.01456  -0.01566   1.54453
   A90        2.83885   0.00292   0.00739   0.03454   0.04192   2.88077
    D1       -3.12333  -0.00030   0.00076  -0.00609  -0.00532  -3.12865
    D2        1.03596   0.00005  -0.00026  -0.00100  -0.00121   1.03475
    D3       -0.99189   0.00008  -0.00001  -0.00120  -0.00120  -0.99309
    D4        1.08104  -0.00015   0.00102  -0.00331  -0.00228   1.07876
    D5       -1.04286   0.00020  -0.00001   0.00179   0.00183  -1.04102
    D6       -3.07071   0.00023   0.00024   0.00158   0.00184  -3.06887
    D7       -1.03267  -0.00035   0.00095  -0.00707  -0.00619  -1.03886
    D8        3.12662   0.00000  -0.00008  -0.00197  -0.00208   3.12454
    D9        1.09876   0.00003   0.00017  -0.00218  -0.00207   1.09669
   D10       -0.81784   0.00059   0.02198   0.05514   0.07719  -0.74065
   D11        2.26277   0.00076   0.02498   0.07100   0.09602   2.35879
   D12        1.29791   0.00055   0.02245   0.05154   0.07400   1.37191
   D13       -1.90467   0.00072   0.02544   0.06741   0.09283  -1.81183
   D14       -2.95206   0.00045   0.02235   0.05091   0.07330  -2.87877
   D15        0.12855   0.00061   0.02534   0.06678   0.09213   0.22068
   D16        3.08108   0.00031   0.00264   0.00844   0.01105   3.09213
   D17       -0.05296   0.00058   0.00476   0.02695   0.03172  -0.02123
   D18       -0.00895   0.00016   0.00011  -0.00493  -0.00484  -0.01379
   D19        3.14020   0.00042   0.00223   0.01359   0.01583  -3.12715
   D20       -3.09173   0.00019  -0.00262  -0.00062  -0.00320  -3.09493
   D21        0.06826  -0.00007  -0.00426  -0.01302  -0.01725   0.05101
   D22        0.00171   0.00033  -0.00024   0.01196   0.01171   0.01342
   D23       -3.12148   0.00007  -0.00188  -0.00044  -0.00235  -3.12382
   D24        0.01303  -0.00057   0.00006  -0.00376  -0.00368   0.00934
   D25       -2.82930   0.00047  -0.00796  -0.01292  -0.02071  -2.85001
   D26       -3.13556  -0.00082  -0.00191  -0.02093  -0.02290   3.12472
   D27        0.30529   0.00022  -0.00993  -0.03008  -0.03993   0.26537
   D28        0.00644  -0.00069   0.00029  -0.01482  -0.01455  -0.00811
   D29        3.12144   0.00006  -0.00096  -0.00423  -0.00522   3.11622
   D30        3.12961  -0.00043   0.00193  -0.00241  -0.00048   3.12913
   D31       -0.03858   0.00032   0.00068   0.00818   0.00886  -0.02972
   D32       -0.01171   0.00076  -0.00021   0.01125   0.01105  -0.00067
   D33        2.74090   0.00110   0.00809   0.02774   0.03576   2.77666
   D34       -3.12599  -0.00002   0.00107   0.00033   0.00142  -3.12457
   D35       -0.37337   0.00032   0.00937   0.01681   0.02614  -0.34724
   D36        0.66193  -0.00052  -0.00302  -0.02725  -0.03020   0.63173
   D37        2.64850  -0.00230  -0.00448  -0.04432  -0.04872   2.59978
   D38       -0.79460   0.00067   0.00286  -0.00896  -0.00605  -0.80066
   D39       -2.06768  -0.00036  -0.01212  -0.04207  -0.05420  -2.12188
   D40       -0.08111  -0.00214  -0.01357  -0.05913  -0.07272  -0.15383
   D41        2.75897   0.00083  -0.00623  -0.02377  -0.03005   2.72892
   D42       -1.08961   0.00059  -0.00202   0.02007   0.01791  -1.07171
   D43        1.03939   0.00038  -0.00103   0.01707   0.01591   1.05530
   D44        3.07367   0.00005  -0.00085   0.01476   0.01386   3.08753
   D45        3.13084  -0.00002  -0.00116   0.01073   0.00958   3.14042
   D46       -1.02334  -0.00024  -0.00018   0.00773   0.00759  -1.01576
   D47        1.01094  -0.00056   0.00001   0.00542   0.00553   1.01647
   D48        1.04159   0.00029  -0.00129   0.01774   0.01646   1.05805
   D49       -3.11260   0.00008  -0.00030   0.01473   0.01447  -3.09813
   D50       -1.07832  -0.00024  -0.00012   0.01242   0.01241  -1.06590
   D51        0.07358   0.00082  -0.04087  -0.00076  -0.04160   0.03198
   D52       -3.05709   0.00055  -0.04301   0.00329  -0.03965  -3.09674
   D53       -2.04485  -0.00022  -0.04145  -0.00587  -0.04728  -2.09213
   D54        1.10766  -0.00049  -0.04359  -0.00181  -0.04533   1.06234
   D55        2.19678   0.00034  -0.04202  -0.00228  -0.04432   2.15246
   D56       -0.93389   0.00007  -0.04417   0.00178  -0.04237  -0.97626
   D57       -3.13901   0.00074  -0.00082   0.01197   0.01123  -3.12778
   D58       -0.07324   0.00083  -0.00283   0.03311   0.03027  -0.04297
   D59       -0.00669   0.00098   0.00098   0.00858   0.00963   0.00294
   D60        3.05908   0.00108  -0.00102   0.02972   0.02867   3.08775
   D61        3.14112  -0.00095   0.00117  -0.02072  -0.01962   3.12150
   D62        0.01126  -0.00063   0.00458  -0.01695  -0.01239  -0.00112
   D63        0.00812  -0.00115  -0.00052  -0.01750  -0.01805  -0.00993
   D64       -3.12174  -0.00083   0.00289  -0.01373  -0.01082  -3.13256
   D65        0.00298  -0.00048  -0.00111   0.00325   0.00209   0.00507
   D66        3.04206  -0.00034   0.00562   0.01273   0.01827   3.06033
   D67       -3.06790  -0.00058   0.00075  -0.01629  -0.01555  -3.08345
   D68       -0.02882  -0.00044   0.00748  -0.00681   0.00064  -0.02819
   D69       -0.00657   0.00089  -0.00015   0.02023   0.02014   0.01357
   D70       -3.12004   0.00008   0.00261  -0.00285  -0.00020  -3.12024
   D71        3.12324   0.00058  -0.00357   0.01645   0.01288   3.13612
   D72        0.00977  -0.00024  -0.00081  -0.00663  -0.00746   0.00232
   D73        0.00221  -0.00026   0.00076  -0.01425  -0.01351  -0.01129
   D74       -2.99829  -0.00012  -0.00876  -0.02646  -0.03511  -3.03340
   D75        3.11500   0.00059  -0.00207   0.00945   0.00734   3.12234
   D76        0.11450   0.00073  -0.01159  -0.00276  -0.01426   0.10023
   D77       -0.31789   0.00013   0.00672   0.00522   0.01200  -0.30589
   D78       -2.29992   0.00216   0.00815   0.02286   0.03119  -2.26874
   D79        1.13369  -0.00059   0.00095  -0.00902  -0.00808   1.12561
   D80        2.67600   0.00012   0.01659   0.01788   0.03450   2.71051
   D81        0.69397   0.00215   0.01801   0.03552   0.05369   0.74766
   D82       -2.15560  -0.00060   0.01081   0.00364   0.01442  -2.14117
   D83       -1.05669   0.00000   0.00045  -0.00142  -0.00097  -1.05766
   D84        3.09279  -0.00001   0.00024  -0.00267  -0.00244   3.09035
   D85        1.06882   0.00004   0.00006  -0.00086  -0.00083   1.06799
   D86        1.06987  -0.00003   0.00049  -0.00134  -0.00080   1.06907
   D87       -1.06384  -0.00004   0.00028  -0.00259  -0.00227  -1.06610
   D88       -3.08781   0.00001   0.00011  -0.00078  -0.00066  -3.08847
   D89       -3.13501  -0.00002   0.00046  -0.00127  -0.00082  -3.13583
   D90        1.01447  -0.00003   0.00026  -0.00253  -0.00229   1.01218
   D91       -1.00951   0.00002   0.00008  -0.00072  -0.00068  -1.01018
   D92       -0.01114  -0.00019  -0.00071  -0.01154  -0.01229  -0.02343
   D93        3.12374  -0.00022  -0.00145  -0.01422  -0.01572   3.10802
   D94        2.12461  -0.00014  -0.00050  -0.01019  -0.01071   2.11390
   D95       -1.02370  -0.00018  -0.00124  -0.01287  -0.01414  -1.03784
   D96       -2.13881  -0.00018  -0.00028  -0.01249  -0.01276  -2.15157
   D97        0.99607  -0.00022  -0.00102  -0.01517  -0.01619   0.97988
   D98       -3.14141  -0.00036  -0.00077  -0.00744  -0.00826   3.13352
   D99       -0.01926   0.00011  -0.00027   0.00363   0.00333  -0.01593
   D100       0.00603  -0.00033  -0.00012  -0.00508  -0.00525   0.00078
   D101       3.12818   0.00014   0.00038   0.00599   0.00634   3.13452
   D102      -3.13548   0.00017   0.00075   0.00358   0.00437  -3.13111
   D103      -0.01529   0.00030   0.00023   0.00906   0.00929  -0.00600
   D104       0.00099   0.00014   0.00019   0.00156   0.00179   0.00278
   D105       3.12119   0.00028  -0.00033   0.00703   0.00670   3.12789
   D106      -0.01102   0.00042   0.00001   0.00690   0.00693  -0.00408
   D107      -3.05549   0.00024   0.00072  -0.00606  -0.00542  -3.06091
   D108      -3.13468  -0.00001  -0.00046  -0.00331  -0.00375  -3.13844
   D109       0.10403  -0.00019   0.00025  -0.01628  -0.01611   0.08792
   D110      -0.00793   0.00012  -0.00018   0.00269   0.00248  -0.00545
   D111       3.12243   0.00016  -0.00079   0.00511   0.00426   3.12669
   D112      -3.12817  -0.00002   0.00033  -0.00276  -0.00241  -3.13058
   D113       0.00219   0.00002  -0.00028  -0.00033  -0.00063   0.00156
   D114       0.01150  -0.00032   0.00010  -0.00582  -0.00571   0.00579
   D115       3.05808   0.00014  -0.00109   0.00872   0.00746   3.06554
   D116      -3.11857  -0.00036   0.00072  -0.00831  -0.00755  -3.12612
   D117      -0.07200   0.00010  -0.00047   0.00622   0.00562  -0.06637
   D118      -1.74225   0.00088   0.00125   0.01798   0.01936  -1.72289
   D119       1.04031  -0.00009   0.00052   0.00439   0.00466   1.04497
   D120       2.87429  -0.00077   0.00143  -0.01191  -0.01049   2.86381
   D121       1.51263   0.00052   0.00234   0.00200   0.00450   1.51714
   D122      -1.98799  -0.00045   0.00162  -0.01158  -0.01020  -1.99819
   D123      -0.15401  -0.00114   0.00252  -0.02789  -0.02534  -0.17936
   D124      -0.91304   0.00086   0.01218   0.03062   0.04274  -0.87031
   D125       2.61833   0.00153   0.01255   0.04158   0.05423   2.67257
   D126       0.76923   0.00208   0.01178   0.05736   0.06940   0.83863
   D127       2.96358  -0.00103   0.02480  -0.00050   0.02405   2.98763
   D128       0.21177  -0.00037   0.02517   0.01047   0.03554   0.24731
   D129      -1.63733   0.00018   0.02441   0.02625   0.05071  -1.58662
         Item               Value     Threshold  Converged?
 Maximum Force            0.011103     0.000450     NO 
 RMS     Force            0.001667     0.000300     NO 
 Maximum Displacement     0.191869     0.001800     NO 
 RMS     Displacement     0.040695     0.001200     NO 
 Predicted change in Energy=-1.571938D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384196   -2.648147    3.075850
      2          6           0       -2.882207   -3.654214    2.004259
      3          6           0       -1.812673   -3.057251    1.127271
      4          6           0       -1.725801   -1.803483    0.552148
      5          7           0       -0.622833   -3.700602    0.757870
      6          6           0        0.145584   -2.855499    0.008973
      7          7           0       -0.499778   -1.678875   -0.138161
      8          6           0       -2.046045    4.208536    2.700645
      9          6           0       -0.962228    4.860919    1.800799
     10          6           0       -0.352170    3.858448    0.859316
     11          6           0       -0.637078    2.519364    0.675669
     12          7           0        0.690450    4.125876   -0.045272
     13          6           0        1.015256    2.983702   -0.725902
     14          7           0        0.214146    1.983922   -0.313815
     15          6           0        5.226618    0.279513    2.435484
     16          6           0        5.339768   -0.294619    1.007962
     17          6           0        4.025535   -0.356443    0.274540
     18          6           0        2.726429   -0.021194    0.635985
     19          7           0        3.923129   -0.810384   -1.049086
     20          6           0        2.622604   -0.745518   -1.460122
     21          7           0        1.869440   -0.271558   -0.449645
     22          1           0       -4.148774   -3.122588    3.699348
     23          1           0       -3.838450   -1.763882    2.611721
     24          1           0       -2.565085   -2.320509    3.727204
     25          1           0       -3.733203   -3.970189    1.385761
     26          1           0       -2.499820   -4.562245    2.490676
     27          1           0       -2.434982   -0.996187    0.608513
     28          1           0       -0.372927   -4.652923    1.006773
     29          1           0        1.119173   -3.102604   -0.379270
     30          1           0       -2.877009    3.801687    2.100034
     31          1           0       -2.468364    4.962046    3.373073
     32          1           0       -1.620282    3.402699    3.319586
     33          1           0       -1.409042    5.693275    1.226110
     34          1           0       -0.174699    5.305901    2.436157
     35          1           0       -1.348582    1.914105    1.214340
     36          1           0        1.144037    5.026757   -0.161120
     37          1           0        1.796591    2.912855   -1.465209
     38          1           0        4.842683    1.307158    2.426702
     39          1           0        4.574050   -0.335105    3.067706
     40          1           0        6.214650    0.300709    2.905254
     41          1           0        5.775991   -1.303153    1.053302
     42          1           0        6.043672    0.319386    0.426675
     43          1           0        2.365661    0.363426    1.574850
     44          1           0        4.700619   -1.125149   -1.620989
     45          1           0        2.276778   -1.024581   -2.442880
     46          8           0       -1.826229    0.434847   -1.196639
     47          1           0       -2.250337   -0.191561   -1.819460
     48          1           0       -2.036608    1.372810   -1.410792
     49         28           0        0.023893    0.108948   -0.568902
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553213   0.000000
     3  C    2.536535   1.506445   0.000000
     4  C    3.135730   2.621279   1.382117   0.000000
     5  N    3.755771   2.580777   1.402169   2.204069   0.000000
     6  C    4.680606   3.713035   2.264082   2.214465   1.365837
     7  N    4.425971   3.764027   2.285811   1.412511   2.214813
     8  C    6.996108   7.937692   7.437851   6.392415   8.267670
     9  C    7.992356   8.731277   7.992141   6.823228   8.631485
    10  C    7.512787   8.009498   7.073313   5.834267   7.564574
    11  C    6.325401   6.702150   5.717045   4.459550   6.220526
    12  N    8.498914   8.803083   7.696610   6.430590   7.976435
    13  C    8.094826   8.167369   6.922755   5.662503   7.040229
    14  N    6.774507   6.837356   5.621223   4.342548   5.844900
    15  C    9.117421   9.022926   7.899179   7.498130   7.271298
    16  C    9.269455   8.937581   7.668363   7.239248   6.871381
    17  C    8.246414   7.847554   6.488927   5.937075   5.746679
    18  C    7.084741   6.821129   5.482923   4.796450   4.976992
    19  N    8.590079   7.982661   6.533327   5.954881   5.681920
    20  C    7.763806   7.124984   5.631199   4.906847   4.917812
    21  N    6.758548   6.327886   4.879006   4.034370   4.407704
    22  H    1.094726   2.181776   3.475229   4.185177   4.628030
    23  H    1.097128   2.203807   2.824919   2.950711   4.186627
    24  H    1.096609   2.201788   2.805096   3.324560   3.807091
    25  H    2.173937   1.098442   2.142127   3.069070   3.184546
    26  H    2.188223   1.098791   2.143840   3.459446   2.695946
    27  H    3.117327   3.035329   2.214579   1.076030   3.258842
    28  H    4.167486   2.879042   2.152569   3.186888   1.015539
    29  H    5.694270   4.690045   3.296580   3.263300   2.164549
    30  H    6.542921   7.456518   7.008859   5.927830   7.947770
    31  H    7.670862   8.734120   8.353603   7.367591   9.235082
    32  H    6.307419   7.288522   6.824530   5.896964   7.616704
    33  H    8.769384   9.494803   8.760388   7.533655   9.438342
    34  H    8.600986   9.370208   8.621975   7.516565   9.172490
    35  H    5.331330   5.829421   4.993730   3.794898   5.679790
    36  H    9.480876   9.811155   8.703636   7.442910   8.951713
    37  H    8.853616   8.778084   7.442440   6.222606   7.384681
    38  H    9.151359   9.190625   8.064140   7.505667   7.598324
    39  H    8.287575   8.230623   7.208716   6.940626   6.608290
    40  H   10.043042   9.960221   8.881161   8.544911   8.208100
    41  H    9.476746   9.021984   7.789104   7.535142   6.839589
    42  H   10.232745   9.896948   8.579899   8.055248   7.791808
    43  H    6.662089   6.623137   5.418471   4.741464   5.110271
    44  H    9.473333   8.777120   7.328637   6.817737   6.374250
    45  H    8.070872   7.301174   5.796666   5.059399   5.080712
    46  O    5.494204   5.299175   4.194698   2.842264   4.729715
    47  H    5.593256   5.197120   4.133638   2.915125   4.648094
    48  H    6.173657   6.135844   5.110514   3.746808   5.695733
    49  Ni   5.700953   5.406289   4.034203   2.824106   4.085493
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350031   0.000000
     8  C    7.870763   6.716499   0.000000
     9  C    7.998812   6.836836   1.552412   0.000000
    10  C    6.785861   5.628382   2.526315   1.504497   0.000000
    11  C    5.472312   4.278596   2.989818   2.618114   1.381319
    12  N    7.002815   5.926247   3.877538   2.584495   1.406007
    13  C    5.949170   4.937650   4.755313   3.717339   2.268909
    14  N    4.850658   3.735856   4.375424   3.759330   2.282717
    15  C    6.444623   6.576515   8.270378   7.726184   6.812925
    16  C    5.876703   6.109834   8.814410   8.180668   7.047568
    17  C    4.622750   4.732611   7.974277   7.377541   6.105044
    18  C    3.884223   3.708857   6.702980   6.228805   4.957748
    19  N    4.424006   4.598496   8.653385   8.009510   6.611972
    20  C    3.570138   3.516818   7.978153   7.410585   5.951939
    21  N    3.139866   2.773221   6.732502   6.278946   4.868868
    22  H    5.668485   5.488712   7.691830   8.803121   8.438888
    23  H    4.882464   4.326177   6.236216   7.267615   6.843658
    24  H    4.632406   4.429248   6.629605   7.606123   7.162492
    25  H    4.264161   4.245880   8.453813   9.264936   8.543774
    26  H    4.008740   4.384607   8.785021   9.572677   8.842047
    27  H    3.236635   2.183712   5.622938   6.155993   5.288524
    28  H    2.120187   3.189346   9.175727   9.565090   8.512673
    29  H    1.076879   2.169364   8.541501   8.514847   7.221854
    30  H    7.604388   6.379444   1.103068   2.208597   2.813790
    31  H    8.903027   7.765689   1.094665   2.179614   3.466292
    32  H    7.296812   6.247714   1.101697   2.205936   2.805127
    33  H    8.773814   7.552257   2.187345   1.105770   2.148979
    34  H    8.520695   7.451166   2.185429   1.105391   2.147800
    35  H    5.141455   3.931823   2.821342   3.029343   2.213447
    36  H    7.947062   6.904213   4.363004   2.883224   2.155196
    37  H    6.178425   5.302674   5.813689   4.698176   3.303746
    38  H    6.725761   6.636024   7.479814   6.835055   5.996022
    39  H    5.943024   6.150368   8.037727   7.697668   6.835971
    40  H    7.428570   7.633130   9.140681   8.574550   7.743803
    41  H    5.933117   6.398908   9.709619   9.162867   8.014618
    42  H    6.711319   6.865043   9.259587   8.461464   7.322494
    43  H    4.212148   3.913584   5.959483   5.599406   4.484837
    44  H    5.138018   5.435947   9.625081   8.922415   7.517900
    45  H    3.729052   3.667301   8.516347   7.946011   6.454443
    46  O    4.020935   2.710658   5.429352   5.414910   4.256858
    47  H    4.022458   2.846634   6.311413   6.347681   5.213583
    48  H    4.965510   3.646123   4.994531   4.861637   3.764188
    49  Ni   3.022696   1.912088   5.637482   5.400848   4.029886
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205214   0.000000
    13  C    2.215902   1.368692   0.000000
    14  N    1.410801   2.210645   1.345791   0.000000
    15  C    6.518958   6.444026   5.919676   5.965612   0.000000
    16  C    6.614501   6.501249   5.696936   5.762886   1.542806
    17  C    5.492826   5.596093   4.606433   4.511115   2.552786
    18  C    4.215352   4.669852   3.716483   3.351742   3.095087
    19  N    5.904024   5.985359   4.791165   4.701630   3.876749
    20  C    5.083955   5.428214   4.126709   3.816351   4.796595
    21  N    3.916403   4.570664   3.376783   2.801007   4.460750
    22  H    7.301114   9.485805   9.139847   7.824128  10.053339
    23  H    5.687115   7.890488   7.565562   6.247265   9.294191
    24  H    6.037669   8.147759   7.796387   6.525495   8.315004
    25  H    7.225270   9.336104   8.681220   7.343130   9.971975
    26  H    7.544087   9.596474   8.924317   7.621226   9.118306
    27  H    3.949186   6.035834   5.433628   4.092630   7.979056
    28  H    7.184783   8.905329   7.952814   6.792372   7.597700
    29  H    5.983631   7.248881   6.097054   5.166827   6.019357
    30  H    2.947958   4.175428   4.879010   4.322751   8.842341
    31  H    4.073854   4.728887   5.731584   5.445936   9.056375
    32  H    2.955886   4.145447   4.846399   4.310412   7.577331
    33  H    3.312495   2.912219   4.126665   4.331906   8.648895
    34  H    3.328348   2.880700   4.099661   4.330022   7.378265
    35  H    1.078306   3.261321   3.239801   2.186836   6.884500
    36  H    3.187414   1.015257   2.123591   3.185414   6.778359
    37  H    3.265110   2.170528   1.077998   2.166278   5.823657
    38  H    5.879060   5.594361   5.234397   5.421421   1.097058
    39  H    6.405130   6.683811   6.170166   5.985092   1.096953
    40  H    7.539208   7.338548   6.886032   7.014389   1.094231
    41  H    7.475406   7.519571   6.648856   6.603634   2.171881
    42  H    7.038063   6.585521   5.806202   6.107567   2.168981
    43  H    3.804345   4.425738   3.739371   3.289693   2.988780
    44  H    6.859164   6.792467   5.591577   5.612795   4.324896
    45  H    5.547563   5.898489   4.539359   4.223561   5.848132
    46  O    3.043818   4.613352   3.846075   2.709639   7.934676
    47  H    4.022112   5.516905   4.684256   3.615711   8.615760
    48  H    2.761628   4.108633   3.518226   2.577345   8.291175
    49  Ni   2.792123   4.105387   3.044940   1.901787   6.010305
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506300   0.000000
    18  C    2.653803   1.389500   0.000000
    19  N    2.550358   1.403045   2.212324   0.000000
    20  C    3.698342   2.264652   2.220156   1.365476   0.000000
    21  N    3.764084   2.276048   1.405598   2.206197   1.346462
    22  H   10.260283   9.284406   8.140716   9.646219   8.838674
    23  H    9.432416   8.323795   7.073763   8.634395   7.704687
    24  H    8.601466   7.695110   6.545426   8.196972   7.503404
    25  H    9.796497   8.630874   7.608125   8.633207   7.674232
    26  H    9.048216   8.073430   7.167614   8.237757   7.511021
    27  H    7.816553   6.500698   5.252763   6.573259   5.470033
    28  H    7.185381   6.192121   5.585374   6.119457   5.506958
    29  H    5.255722   4.051642   3.620649   3.683082   2.997399
    30  H    9.245960   8.262420   6.939479   8.799434   7.974806
    31  H    9.705319   8.947511   7.701312   9.681303   9.047321
    32  H    8.213164   7.434964   6.149686   8.219779   7.619409
    33  H    9.024905   8.187747   7.078526   8.712414   8.057796
    34  H    7.988424   7.374055   6.327330   8.145432   7.721760
    35  H    7.046637   5.909293   4.548141   6.351132   5.476921
    36  H    6.876625   6.121411   5.349874   6.525646   6.098585
    37  H    5.381317   4.322410   3.726696   4.307880   3.750469
    38  H    2.196726   2.840264   3.074039   4.172609   4.924392
    39  H    2.197842   2.846594   3.070099   4.194944   4.947505
    40  H    2.172452   3.484929   4.173834   4.703445   5.749251
    41  H    1.099766   2.137013   3.334276   2.845338   4.070885
    42  H    1.100171   2.133721   3.341243   2.819743   4.049411
    43  H    3.098338   2.228048   1.076825   3.269339   3.241424
    44  H    2.830138   2.153992   3.195321   1.015205   2.118524
    45  H    4.671516   3.299838   3.269309   2.167721   1.078557
    46  O    7.532855   6.085528   4.928811   5.884513   4.610293
    47  H    8.100287   6.618050   5.552156   6.252048   4.917474
    48  H    7.939875   6.525353   5.368339   6.357329   5.118399
    49  Ni   5.559487   4.115959   2.961822   4.034822   2.877096
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.846108   0.000000
    23  H    6.646728   1.767857   0.000000
    24  H    6.427229   1.775437   1.782021   0.000000
    25  H    6.959755   2.498762   2.526232   3.093267   0.000000
    26  H    6.793078   2.500510   3.104420   2.560984   1.758580
    27  H    4.491417   4.124551   2.563575   3.390721   3.336792
    28  H    5.132808   4.883534   4.788764   4.200768   3.449813
    29  H    2.929619   6.662341   5.942746   5.572123   5.235799
    30  H    6.754329   7.219471   5.671133   6.342418   7.851453
    31  H    7.798739   8.263869   6.906149   7.291802   9.237643
    32  H    6.315490   7.008342   5.667001   5.814974   7.909715
    33  H    7.009696   9.557326   7.964366   8.474235   9.940310
    34  H    6.604120   9.403634   7.964654   8.095856   9.990602
    35  H    4.231032   6.275716   4.656146   5.072112   6.351434
    36  H    5.355521  10.456045   8.867164   9.102691  10.350138
    37  H    3.343227   9.922026   8.381344   8.565832   9.278090
    38  H    4.427854  10.103889   9.210190   8.350228  10.123230
    39  H    4.437421   9.179144   8.545144   7.439356   9.222431
    40  H    5.519392  10.943039  10.267109   9.199464  10.932027
    41  H    4.310937  10.431340   9.750816   8.818068   9.881720
    42  H    4.305968  11.244711  10.332994   9.590268  10.719495
    43  H    2.178995   7.687890   6.640146   6.012354   7.484124
    44  H    3.180604  10.517011   9.551938   9.100688   9.394901
    45  H    2.169321   9.133254   7.968160   7.949403   7.710705
    46  O    3.836010   6.482303   4.836015   5.690530   5.450659
    47  H    4.342275   6.530867   4.962828   5.949536   5.172076
    48  H    4.345683   7.126246   5.409813   6.349717   6.264725
    49  Ni   1.888133   6.787631   5.342429   5.573294   5.880123
                   26         27         28         29         30
    26  H    0.000000
    27  H    4.032804   0.000000
    28  H    2.594969   4.216917   0.000000
    29  H    4.843991   4.247908   2.559486   0.000000
    30  H    8.381541   5.043770   8.885160   8.353780   0.000000
    31  H    9.565131   6.568443  10.121159   9.591093   1.770325
    32  H    8.056116   5.231046   8.473372   7.969009   1.796068
    33  H   10.390602   6.795799  10.400262   9.291749   2.548877
    34  H   10.138514   6.940135  10.062833   8.961232   3.110967
    35  H    6.700559   3.164978   6.642352   5.813499   2.585248
    36  H   10.595220   7.048232   9.867186   8.132325   4.773094
    37  H    9.486058   6.122675   8.249758   6.150114   5.945042
    38  H    9.400337   7.847013   8.046201   6.417476   8.119300
    39  H    8.260829   7.457290   6.882120   5.610424   8.577162
    40  H    9.988102   9.042847   8.458065   6.952303   9.775657
    41  H    9.009815   8.228738   7.002308   5.193865  10.100962
    42  H   10.053938   8.582037   8.138373   6.050640   9.721373
    43  H    6.983830   5.082177   5.743373   4.169613   6.291505
    44  H    8.975842   7.476905   6.714998   4.275389   9.774465
    45  H    7.724696   5.613599   5.664442   3.149081   8.395979
    46  O    6.246675   2.382649   5.731711   4.675151   4.827816
    47  H    6.143484   2.564483   5.604999   4.679949   5.630380
    48  H    7.117647   3.138223   6.702381   5.572461   4.351047
    49  Ni   6.127821   2.941717   5.031464   3.398479   5.401368
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.775857   0.000000
    33  H    2.503260   3.110306   0.000000
    34  H    2.501389   2.548006   1.771405   0.000000
    35  H    3.899229   2.592642   3.779673   3.791453   0.000000
    36  H    5.054122   4.732265   2.981085   2.926232   4.218252
    37  H    6.767422   5.899935   5.024940   4.983304   4.250836
    38  H    8.228320   6.852624   7.730687   6.415931   6.337979
    39  H    8.817519   7.239085   8.690813   7.400704   6.600869
    40  H    9.866187   8.436834   9.487886   8.129931   7.916105
    41  H   10.611477   9.054608  10.030183   9.000144   7.818965
    42  H   10.133623   8.752824   9.222837   8.220188   7.603221
    43  H    6.910044   5.307449   6.540436   5.623463   4.041061
    44  H   10.648423   9.212191   9.587745   9.032584   7.339550
    45  H    9.601114   8.245841   8.495667   8.360009   5.929112
    46  O    6.464529   5.408035   5.804724   6.296977   2.868653
    47  H    7.319125   6.302814   6.679414   7.255386   3.801438
    48  H    5.996198   5.164324   5.100344   5.808177   2.767254
    49  Ni   6.730756   5.354666   6.038219   6.006508   2.884829
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.568085   0.000000
    38  H    5.849122   5.196529   0.000000
    39  H    7.137217   6.229834   1.783277   0.000000
    40  H    7.579531   6.741179   1.767553   1.766980   0.000000
    41  H    7.937101   6.320857   3.093705   2.537637   2.488879
    42  H    6.819917   5.323814   2.533412   3.092441   2.484539
    43  H    5.123731   4.008165   2.784227   2.755639   4.072913
    44  H    7.254409   4.976255   4.724416   4.756475   4.981188
    45  H    6.565686   4.085318   5.977767   6.009941   6.772426
    46  O    5.566005   4.397440   7.639628   7.729232   9.027693
    47  H    6.442259   5.112780   8.401606   8.395073   9.706763
    48  H    5.002950   4.131358   7.877520   8.165458   9.373415
    49  Ni   5.060223   3.436236   5.799145   5.841748   7.101549
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759814   0.000000
    43  H    3.831429   3.853311   0.000000
    44  H    2.887896   2.843132   4.228625   0.000000
    45  H    4.954329   4.922406   4.251660   2.561371   0.000000
    46  O    8.116441   8.036406   5.025753   6.724091   4.529649
    47  H    8.597112   8.607948   5.756456   7.016179   4.645143
    48  H    8.617960   8.353257   5.414137   7.188478   5.041626
    49  Ni   6.141026   6.105177   3.185013   4.949913   3.142001
                   46         47         48         49
    46  O    0.000000
    47  H    0.979878   0.000000
    48  H    0.984833   1.630934   0.000000
    49  Ni   1.980711   2.612724   2.559647   0.000000
 Stoichiometry    C15H26N6NiO(2+)
 Framework group  C1[X(C15H26N6NiO)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.824570    1.372500    1.977288
      2          6           0       -5.160101    0.189366    1.028561
      3          6           0       -3.932076   -0.348363    0.341411
      4          6           0       -2.865651    0.317731   -0.232441
      5          7           0       -3.620509   -1.707895    0.197618
      6          6           0       -2.409923   -1.841147   -0.420634
      7          7           0       -1.914942   -0.616553   -0.699829
      8          6           0        1.284681    4.771726    1.716825
      9          6           0        2.566293    4.256015    1.008660
     10          6           0        2.289860    3.013359    0.206850
     11          6           0        1.107295    2.329929    0.000675
     12          7           0        3.252840    2.277739   -0.506164
     13          6           0        2.661022    1.195069   -1.098528
     14          7           0        1.345522    1.203554   -0.814732
     15          6           0        2.992427   -3.247656    2.799539
     16          6           0        2.771256   -3.911504    1.424533
     17          6           0        1.953961   -3.076589    0.473803
     18          6           0        1.338818   -1.836706    0.596276
     19          7           0        1.675417   -3.486426   -0.838821
     20          6           0        0.931015   -2.532832   -1.472104
     21          7           0        0.706892   -1.516554   -0.617757
     22          1           0       -5.738362    1.725442    2.466001
     23          1           0       -4.397500    2.218701    1.424800
     24          1           0       -4.114804    1.067972    2.755778
     25          1           0       -5.884752    0.530027    0.276625
     26          1           0       -5.653598   -0.615388    1.590854
     27          1           0       -2.712757    1.379582   -0.315728
     28          1           0       -4.208977   -2.476867    0.503734
     29          1           0       -1.934037   -2.784645   -0.628030
     30          1           0        0.502015    5.041007    0.987661
     31          1           0        1.519243    5.673622    2.291155
     32          1           0        0.883474    4.020124    2.415298
     33          1           0        2.969726    5.046956    0.349584
     34          1           0        3.346596    4.048951    1.763737
     35          1           0        0.136595    2.546022    0.417553
     36          1           0        4.240469    2.507348   -0.557315
     37          1           0        3.182591    0.458766   -1.688362
     38          1           0        3.528126   -2.294965    2.704984
     39          1           0        2.043091   -3.068105    3.318989
     40          1           0        3.595799   -3.903566    3.434412
     41          1           0        2.279995   -4.885533    1.563873
     42          1           0        3.747986   -4.122410    0.964214
     43          1           0        1.305810   -1.181760    1.450389
     44          1           0        1.992346   -4.354031   -1.260080
     45          1           0        0.595102   -2.598055   -2.494940
     46          8           0       -1.053629    1.593192   -2.012396
     47          1           0       -1.739837    1.412935   -2.688256
     48          1           0       -0.454179    2.328360   -2.277128
     49         28           0       -0.176554    0.091126   -1.064897
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2047821      0.1817326      0.1210398
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       91 beta electrons
       nuclear repulsion energy      2236.4097031371 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13275 LenP2D=   52566.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.50D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Ni_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999832   -0.002832    0.000796    0.018118 Ang=  -2.10 deg.
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1159.76167364     A.U. after   15 cycles
            NFock= 15  Conv=0.56D-08     -V/T= 2.0637
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13275 LenP2D=   52566.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000382226   -0.000045123    0.000152830
      3        6           0.000152861    0.000118666   -0.000405126
      4        6           0.000067352    0.001466000    0.001039805
      5        7          -0.000302234   -0.000114564   -0.000634858
      6        6           0.000695924    0.002623322   -0.001738584
      7        7          -0.002217211   -0.003804091    0.001734349
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.001316631    0.001947952    0.001664709
     10        6           0.001553166    0.001513960   -0.001413620
     11        6          -0.001439796   -0.002085744    0.001676269
     12        7           0.000346072   -0.001215744    0.001337900
     13        6          -0.000395718   -0.000235234   -0.000503783
     14        7           0.000999642    0.003776285   -0.000227486
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000285312    0.000247749    0.000187503
     17        6          -0.001260723    0.000398742    0.000804855
     18        6           0.000704117   -0.000788375    0.000177764
     19        7          -0.000272989    0.000194048   -0.001112725
     20        6          -0.000134764   -0.000832536   -0.001932750
     21        7           0.002389409    0.004620291    0.003976421
     22        1          -0.000043794    0.000198488    0.000123416
     23        1          -0.000072295   -0.000238061    0.000132557
     24        1          -0.000427928   -0.000161793   -0.000004634
     25        1           0.000414865   -0.000510767   -0.000200252
     26        1          -0.000026898    0.000942749    0.000332681
     27        1           0.000416248   -0.000463978    0.000308242
     28        1          -0.000001616    0.000524295   -0.000223866
     29        1          -0.000291329   -0.000043544   -0.000010128
     30        1           0.002979067    0.001276575    0.002032497
     31        1           0.000236871   -0.000563510    0.000230535
     32        1          -0.001505868    0.002502891   -0.001471327
     33        1           0.001706390   -0.003169261    0.001978842
     34        1          -0.002566023   -0.001673879   -0.002415763
     35        1          -0.000298303    0.000502166   -0.001036907
     36        1          -0.000146769   -0.000152286   -0.000761480
     37        1          -0.000620567    0.000233721   -0.000355929
     38        1          -0.000052536   -0.000040687    0.000001140
     39        1          -0.000037982    0.000052246   -0.000065343
     40        1           0.000084397   -0.000055735   -0.000047478
     41        1          -0.000188036   -0.000059682    0.000161015
     42        1          -0.000078581   -0.000129817   -0.000076318
     43        1           0.000255048    0.000118237   -0.000047729
     44        1          -0.000078267   -0.000120933    0.000189086
     45        1           0.000029244   -0.000032343    0.000026304
     46        8           0.003898368    0.009953932   -0.003339917
     47        1           0.000267949   -0.000346293    0.002920614
     48        1          -0.000759604   -0.005967964    0.001329078
     49       28          -0.002785773   -0.008749812   -0.002254279
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.009953932 RMS     0.001764422

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.005810683 RMS     0.000840400
 Search for a local minimum.
 Step number  12 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points   11   12
 DE= -2.10D-03 DEPred=-1.57D-03 R= 1.34D+00
 TightC=F SS=  1.41D+00  RLast= 3.33D-01 DXNew= 5.0454D+00 9.9754D-01
 Trust test= 1.34D+00 RLast= 3.33D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00114   0.00230   0.00230   0.00232   0.00706
     Eigenvalues ---    0.00716   0.00881   0.01147   0.01262   0.01319
     Eigenvalues ---    0.01382   0.01426   0.01514   0.01582   0.01814
     Eigenvalues ---    0.01827   0.01845   0.01867   0.01899   0.01931
     Eigenvalues ---    0.01984   0.02024   0.02128   0.02195   0.02229
     Eigenvalues ---    0.02254   0.02289   0.02291   0.02387   0.02567
     Eigenvalues ---    0.03646   0.03678   0.03945   0.04022   0.04131
     Eigenvalues ---    0.04564   0.05300   0.05323   0.05356   0.05363
     Eigenvalues ---    0.05387   0.05507   0.05571   0.05581   0.05605
     Eigenvalues ---    0.06686   0.09053   0.09294   0.09433   0.09587
     Eigenvalues ---    0.10946   0.12077   0.12516   0.12744   0.12913
     Eigenvalues ---    0.12969   0.13916   0.14725   0.15941   0.15981
     Eigenvalues ---    0.15992   0.15995   0.15997   0.15997   0.15999
     Eigenvalues ---    0.15999   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16002   0.16006   0.16017   0.16024   0.16066
     Eigenvalues ---    0.16090   0.16228   0.16959   0.22014   0.22067
     Eigenvalues ---    0.22505   0.22710   0.22810   0.23089   0.23250
     Eigenvalues ---    0.23809   0.24212   0.24628   0.24725   0.25143
     Eigenvalues ---    0.25282   0.27347   0.27764   0.28018   0.31687
     Eigenvalues ---    0.32066   0.32187   0.33709   0.33718   0.33763
     Eigenvalues ---    0.33824   0.33842   0.33999   0.34021   0.34023
     Eigenvalues ---    0.34085   0.34106   0.34157   0.34224   0.34238
     Eigenvalues ---    0.34377   0.35018   0.35963   0.36196   0.36224
     Eigenvalues ---    0.36331   0.36360   0.36633   0.39121   0.39297
     Eigenvalues ---    0.40527   0.42663   0.42905   0.42965   0.45297
     Eigenvalues ---    0.45422   0.45518   0.45572   0.45606   0.45950
     Eigenvalues ---    0.49506   0.49824   0.50076   0.52888   0.53973
     Eigenvalues ---    0.54365   0.54637   0.556771000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.64924497D-03 EMin= 1.14100011D-03
 Quartic linear search produced a step of  0.83368.
 Iteration  1 RMS(Cart)=  0.07926127 RMS(Int)=  0.00272295
 Iteration  2 RMS(Cart)=  0.00422713 RMS(Int)=  0.00020391
 Iteration  3 RMS(Cart)=  0.00000905 RMS(Int)=  0.00020389
 New curvilinear step failed, DQL= 3.24D-05 SP=-8.69D-05.
 ITry= 1 IFail=1 DXMaxC= 3.91D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07444772 RMS(Int)=  0.00240587
 Iteration  2 RMS(Cart)=  0.00374311 RMS(Int)=  0.00018769
 Iteration  3 RMS(Cart)=  0.00000700 RMS(Int)=  0.00018768
 New curvilinear step failed, DQL= 2.67D-05 SP=-7.93D-05.
 ITry= 2 IFail=1 DXMaxC= 3.68D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06965917 RMS(Int)=  0.00210954
 Iteration  2 RMS(Cart)=  0.00329029 RMS(Int)=  0.00017293
 Iteration  3 RMS(Cart)=  0.00000547 RMS(Int)=  0.00017292
 Iteration  4 RMS(Cart)=  0.00000390 RMS(Int)=  0.00017292
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00017292
 ITry= 3 IFail=0 DXMaxC= 3.45D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39520  -0.00039   0.00000   0.00000   0.00000  -6.39520
    Y1       -5.00427   0.00002   0.00000   0.00000   0.00000  -5.00427
    Z1        5.81251   0.00061   0.00000   0.00000   0.00000   5.81251
    X8       -3.86647   0.00013   0.00000   0.00000   0.00000  -3.86647
    Y8        7.95298   0.00161   0.00000   0.00000   0.00000   7.95298
    Z8        5.10348   0.00161   0.00000   0.00000   0.00000   5.10348
   X15        9.87688   0.00005   0.00000   0.00000   0.00000   9.87688
   Y15        0.52820  -0.00002   0.00000   0.00000   0.00000   0.52820
   Z15        4.60240   0.00002   0.00000   0.00000   0.00000   4.60240
    R1        2.93515  -0.00034  -0.00319  -0.00145  -0.00430   2.93085
    R2        2.06873   0.00001  -0.00047   0.00030  -0.00009   2.06864
    R3        2.07327  -0.00022  -0.00177   0.00030  -0.00156   2.07171
    R4        2.07229  -0.00037  -0.00193  -0.00027  -0.00228   2.07002
    R5        2.84677  -0.00001  -0.00055   0.00003  -0.00067   2.84610
    R6        2.07576  -0.00006  -0.00126   0.00112  -0.00036   2.07539
    R7        2.07641  -0.00064  -0.00169  -0.00096  -0.00245   2.07396
    R8        2.61182  -0.00066  -0.00038  -0.00099  -0.00131   2.61051
    R9        2.64972   0.00022  -0.00280   0.00263  -0.00070   2.64901
   R10        2.66926  -0.00044  -0.00029  -0.00176  -0.00182   2.66744
   R11        2.03340  -0.00061  -0.00387   0.00111  -0.00298   2.03042
   R12        2.58106  -0.00023  -0.00020   0.00034   0.00008   2.58114
   R13        1.91909  -0.00055  -0.00176  -0.00032  -0.00202   1.91707
   R14        2.55119  -0.00285  -0.00448  -0.00398  -0.00765   2.54354
   R15        2.03501  -0.00025  -0.00180   0.00029  -0.00157   2.03343
   R16        3.61332   0.00000   0.00223  -0.00666  -0.00324   3.61008
   R17        2.93363  -0.00226  -0.01429  -0.00164  -0.01549   2.91814
   R18        2.08450  -0.00382  -0.01595  -0.00425  -0.01939   2.06510
   R19        2.06862  -0.00034  -0.00115  -0.00034  -0.00138   2.06723
   R20        2.08191  -0.00324  -0.01427  -0.00284  -0.01659   2.06532
   R21        2.84309  -0.00036  -0.00321   0.00175  -0.00184   2.84125
   R22        2.08960  -0.00410  -0.01816  -0.00408  -0.02142   2.06818
   R23        2.08889  -0.00389  -0.01501  -0.00450  -0.01862   2.07027
   R24        2.61032   0.00016  -0.00034   0.00116   0.00046   2.61078
   R25        2.65697  -0.00022  -0.00099  -0.00082  -0.00165   2.65532
   R26        2.66603  -0.00016  -0.00447   0.00245  -0.00254   2.66348
   R27        2.03770  -0.00060  -0.00370   0.00015  -0.00359   2.03412
   R28        2.58645  -0.00090  -0.00069  -0.00090  -0.00136   2.58509
   R29        1.91856  -0.00011  -0.00076   0.00014  -0.00065   1.91791
   R30        2.54318  -0.00121  -0.00149  -0.00180  -0.00290   2.54028
   R31        2.03712  -0.00022  -0.00208   0.00050  -0.00168   2.03544
   R32        3.59386   0.00086   0.00878   0.00279   0.01094   3.60480
   R33        2.91548  -0.00013  -0.00071  -0.00041  -0.00104   2.91444
   R34        2.07314  -0.00002  -0.00013  -0.00006  -0.00017   2.07297
   R35        2.07294  -0.00004   0.00005  -0.00016  -0.00016   2.07278
   R36        2.06780   0.00005  -0.00006   0.00016   0.00015   2.06795
   R37        2.84650   0.00004   0.00194  -0.00100   0.00107   2.84756
   R38        2.07826  -0.00001  -0.00016   0.00014  -0.00004   2.07821
   R39        2.07902  -0.00008   0.00000  -0.00017  -0.00013   2.07889
   R40        2.62577  -0.00111   0.00144  -0.00290  -0.00099   2.62478
   R41        2.65137   0.00109  -0.00078   0.00248   0.00120   2.65258
   R42        2.65619  -0.00022   0.00191  -0.00188   0.00032   2.65652
   R43        2.03490  -0.00008  -0.00042  -0.00001  -0.00043   2.03448
   R44        2.58038  -0.00042  -0.00112  -0.00036  -0.00138   2.57899
   R45        1.91846  -0.00013  -0.00014  -0.00025  -0.00033   1.91813
   R46        2.54444   0.00118   0.00069   0.00178   0.00213   2.54657
   R47        2.03818  -0.00002  -0.00028   0.00018  -0.00013   2.03804
   R48        3.56805   0.00098  -0.00795   0.01008   0.00003   3.56808
   R49        1.85170  -0.00175  -0.00265  -0.00248  -0.00463   1.84707
   R50        1.86106  -0.00581  -0.00265  -0.00858  -0.00951   1.85155
   R51        3.74300  -0.00287   0.02291  -0.03340  -0.00381   3.73920
    A1        1.91553   0.00025  -0.00003   0.00061   0.00037   1.91590
    A2        1.94337  -0.00002   0.00111   0.00057   0.00157   1.94494
    A3        1.94111   0.00022   0.00073   0.00085   0.00146   1.94257
    A4        1.87661  -0.00020  -0.00259  -0.00215  -0.00437   1.87224
    A5        1.88901  -0.00027  -0.00094  -0.00101  -0.00175   1.88726
    A6        1.89625  -0.00001   0.00155   0.00099   0.00244   1.89869
    A7        1.95457   0.00028   0.00261  -0.00080   0.00159   1.95616
    A8        1.90118   0.00008  -0.00178   0.00276   0.00058   1.90177
    A9        1.92020  -0.00023   0.00063  -0.00249  -0.00128   1.91892
   A10        1.91371  -0.00026  -0.00310   0.00125  -0.00200   1.91171
   A11        1.91571   0.00002   0.00094  -0.00150  -0.00016   1.91554
   A12        1.85579   0.00008   0.00055   0.00092   0.00124   1.85704
   A13        2.27358  -0.00021   0.00126  -0.00380  -0.00212   2.27146
   A14        2.18219   0.00043  -0.00087   0.00340   0.00198   2.18417
   A15        1.82684  -0.00022   0.00013   0.00047   0.00051   1.82735
   A16        1.91553  -0.00088   0.00089  -0.00507  -0.00315   1.91237
   A17        2.23618   0.00025  -0.00223   0.00324   0.00026   2.23644
   A18        2.13113   0.00063   0.00107   0.00208   0.00262   2.13376
   A19        1.91554   0.00020  -0.00208   0.00246  -0.00019   1.91535
   A20        2.18280   0.00006   0.00102  -0.00022   0.00084   2.18365
   A21        2.18483  -0.00025   0.00119  -0.00229  -0.00065   2.18418
   A22        1.90719  -0.00070   0.00352  -0.00658  -0.00181   1.90538
   A23        2.17042   0.00030  -0.00055   0.00188   0.00094   2.17137
   A24        2.20543   0.00040  -0.00280   0.00471   0.00097   2.20639
   A25        1.85957   0.00161  -0.00247   0.00895   0.00468   1.86424
   A26        2.01561   0.00026   0.00860  -0.00947   0.00050   2.01611
   A27        2.35823  -0.00190  -0.00062   0.00378   0.00242   2.36064
   A28        1.94477  -0.00015  -0.00796   0.00655  -0.00272   1.94205
   A29        1.91361   0.00042   0.00650  -0.00181   0.00500   1.91861
   A30        1.94252   0.00037   0.00315  -0.00020   0.00298   1.94550
   A31        1.87311   0.00002   0.00618  -0.00119   0.00525   1.87836
   A32        1.90418  -0.00012   0.00169  -0.00141   0.00063   1.90482
   A33        1.88334  -0.00056  -0.00958  -0.00226  -0.01138   1.87196
   A34        1.94530   0.00162   0.00910   0.00273   0.01115   1.95645
   A35        1.91291  -0.00031   0.00310  -0.00056   0.00271   1.91562
   A36        1.91070  -0.00033  -0.00764   0.00312  -0.00509   1.90560
   A37        1.91791  -0.00060  -0.00774   0.00299  -0.00537   1.91254
   A38        1.91668  -0.00069   0.00201  -0.00772  -0.00410   1.91258
   A39        1.85833   0.00024   0.00074  -0.00072   0.00013   1.85846
   A40        2.27248  -0.00086  -0.00421  -0.00269  -0.00654   2.26594
   A41        2.18531   0.00058   0.00533   0.00113   0.00644   2.19175
   A42        1.82534   0.00028  -0.00114   0.00161   0.00013   1.82546
   A43        1.91423  -0.00128   0.00295  -0.00585  -0.00174   1.91250
   A44        2.23169   0.00071  -0.00219   0.00453   0.00125   2.23294
   A45        2.13584   0.00057   0.00017   0.00178   0.00141   2.13725
   A46        1.91473   0.00025  -0.00199   0.00298   0.00027   1.91500
   A47        2.18156   0.00036   0.00120   0.00186   0.00266   2.18422
   A48        2.18673  -0.00061   0.00069  -0.00428  -0.00276   2.18397
   A49        1.90330  -0.00050   0.00284  -0.00450  -0.00085   1.90245
   A50        2.17474   0.00020  -0.00007   0.00117   0.00082   2.17556
   A51        2.20512   0.00031  -0.00248   0.00322   0.00006   2.20517
   A52        1.86709   0.00126  -0.00271   0.00627   0.00219   1.86928
   A53        1.99094  -0.00152  -0.00008  -0.01051  -0.00911   1.98183
   A54        2.42022   0.00027   0.00444   0.00640   0.00962   2.42984
   A55        1.94642   0.00002  -0.00016   0.00022   0.00001   1.94643
   A56        1.94809  -0.00002   0.00033  -0.00030   0.00014   1.94823
   A57        1.91582  -0.00012  -0.00013  -0.00085  -0.00085   1.91497
   A58        1.89786  -0.00003   0.00002  -0.00058  -0.00040   1.89746
   A59        1.87685   0.00008   0.00005   0.00098   0.00077   1.87762
   A60        1.87609   0.00008  -0.00011   0.00060   0.00037   1.87646
   A61        1.98428  -0.00001   0.00445  -0.00208   0.00259   1.98687
   A62        1.90944  -0.00003  -0.00079  -0.00084  -0.00144   1.90801
   A63        1.90510   0.00008  -0.00111   0.00240   0.00091   1.90602
   A64        1.90552  -0.00005  -0.00099  -0.00121  -0.00190   1.90362
   A65        1.90062  -0.00003  -0.00163   0.00033  -0.00131   1.89931
   A66        1.85438   0.00005  -0.00023   0.00166   0.00107   1.85545
   A67        2.31743  -0.00043   0.00381  -0.00191   0.00210   2.31953
   A68        2.13685  -0.00004  -0.00372   0.00035  -0.00328   2.13356
   A69        1.82888   0.00047  -0.00011   0.00159   0.00119   1.83006
   A70        1.90302  -0.00033   0.00023  -0.00209  -0.00141   1.90161
   A71        2.24748  -0.00006   0.00037  -0.00038   0.00002   2.24750
   A72        2.13266   0.00039  -0.00049   0.00243   0.00142   2.13408
   A73        1.91572  -0.00003   0.00011   0.00011   0.00015   1.91588
   A74        2.18446  -0.00005  -0.00050  -0.00065  -0.00102   2.18344
   A75        2.18287   0.00009   0.00047   0.00062   0.00097   2.18384
   A76        1.90030  -0.00075   0.00166  -0.00347  -0.00114   1.89916
   A77        2.17412   0.00035  -0.00047   0.00164   0.00085   2.17497
   A78        2.20873   0.00040  -0.00118   0.00184   0.00030   2.20903
   A79        1.87684   0.00064  -0.00185   0.00386   0.00123   1.87807
   A80        2.22539   0.00138   0.00880   0.00295   0.01090   2.23628
   A81        2.17765  -0.00200  -0.00604  -0.00634  -0.01102   2.16663
   A82        1.95862  -0.00059   0.00149   0.00202   0.00288   1.96150
   A83        2.09502  -0.00121  -0.00093  -0.00399  -0.00431   2.09071
   A84        2.00993   0.00319   0.01018   0.01259   0.02008   2.03001
   A85        2.73636   0.00010  -0.01065   0.01805   0.00334   2.73970
   A86        1.63588   0.00019  -0.00181   0.00629   0.00197   1.63785
   A87        1.54021  -0.00024   0.00425  -0.00915  -0.00403   1.53619
   A88        1.66336  -0.00050   0.00033  -0.00656  -0.00374   1.65962
   A89        1.54453  -0.00008  -0.01305  -0.00469  -0.01590   1.52863
   A90        2.88077   0.00158   0.03495   0.02323   0.05344   2.93421
    D1       -3.12865  -0.00008  -0.00443   0.00275  -0.00225  -3.13090
    D2        1.03475   0.00001  -0.00101  -0.00019  -0.00116   1.03359
    D3       -0.99309  -0.00002  -0.00100  -0.00149  -0.00228  -0.99537
    D4        1.07876   0.00001  -0.00190   0.00468   0.00197   1.08073
    D5       -1.04102   0.00010   0.00153   0.00173   0.00306  -1.03797
    D6       -3.06887   0.00008   0.00153   0.00044   0.00194  -3.06693
    D7       -1.03886  -0.00011  -0.00516   0.00243  -0.00327  -1.04213
    D8        3.12454  -0.00003  -0.00173  -0.00051  -0.00218   3.12236
    D9        1.09669  -0.00005  -0.00172  -0.00181  -0.00329   1.09340
   D10       -0.74065   0.00054   0.06435   0.11423   0.15570  -0.58496
   D11        2.35879   0.00055   0.08005   0.11660   0.17325   2.53204
   D12        1.37191   0.00066   0.06169   0.11805   0.15611   1.52802
   D13       -1.81183   0.00067   0.07739   0.12042   0.17366  -1.63817
   D14       -2.87877   0.00062   0.06111   0.11902   0.15636  -2.72240
   D15        0.22068   0.00063   0.07680   0.12139   0.17391   0.39459
   D16        3.09213   0.00033   0.00921   0.01545   0.02140   3.11354
   D17       -0.02123   0.00024   0.02645   0.00547   0.03075   0.00951
   D18       -0.01379   0.00030  -0.00404   0.01337   0.00653  -0.00726
   D19       -3.12715   0.00022   0.01320   0.00339   0.01587  -3.11129
   D20       -3.09493  -0.00018  -0.00267  -0.01676  -0.01598  -3.11091
   D21        0.05101  -0.00003  -0.01438  -0.00360  -0.01724   0.03377
   D22        0.01342  -0.00017   0.00976  -0.01500  -0.00218   0.01124
   D23       -3.12382  -0.00003  -0.00196  -0.00185  -0.00344  -3.12727
   D24        0.00934  -0.00031  -0.00307  -0.00699  -0.00857   0.00078
   D25       -2.85001   0.00016  -0.01727  -0.01689  -0.03070  -2.88072
   D26        3.12472  -0.00024  -0.01909   0.00231  -0.01729   3.10743
   D27        0.26537   0.00023  -0.03329  -0.00759  -0.03943   0.22594
   D28       -0.00811  -0.00001  -0.01213   0.01129  -0.00314  -0.01125
   D29        3.11622   0.00023  -0.00435   0.01129   0.00459   3.12082
   D30        3.12913  -0.00016  -0.00040  -0.00188  -0.00187   3.12726
   D31       -0.02972   0.00008   0.00738  -0.00188   0.00586  -0.02386
   D32       -0.00067   0.00019   0.00921  -0.00268   0.00704   0.00637
   D33        2.77666   0.00035   0.02981   0.00717   0.03531   2.81198
   D34       -3.12457  -0.00005   0.00118  -0.00265  -0.00088  -3.12545
   D35       -0.34724   0.00011   0.02179   0.00720   0.02739  -0.31985
   D36        0.63173  -0.00033  -0.02518  -0.07041  -0.08163   0.55010
   D37        2.59978  -0.00110  -0.04061  -0.05340  -0.08335   2.51643
   D38       -0.80066   0.00049  -0.00505  -0.03041  -0.02961  -0.83027
   D39       -2.12188  -0.00065  -0.04519  -0.08390  -0.11235  -2.23423
   D40       -0.15383  -0.00142  -0.06062  -0.06689  -0.11407  -0.26790
   D41        2.72892   0.00017  -0.02505  -0.04390  -0.06033   2.66859
   D42       -1.07171   0.00002   0.01493  -0.00662   0.00957  -1.06214
   D43        1.05530   0.00013   0.01327  -0.00141   0.01211   1.06741
   D44        3.08753   0.00006   0.01155  -0.00081   0.01090   3.09842
   D45        3.14042  -0.00018   0.00798  -0.00805   0.00152  -3.14125
   D46       -1.01576  -0.00007   0.00632  -0.00284   0.00406  -1.01170
   D47        1.01647  -0.00015   0.00461  -0.00224   0.00285   1.01932
   D48        1.05805   0.00002   0.01372  -0.00395   0.01057   1.06861
   D49       -3.09813   0.00013   0.01206   0.00126   0.01311  -3.08502
   D50       -1.06590   0.00005   0.01035   0.00186   0.01189  -1.05401
   D51        0.03198   0.00014  -0.03468  -0.05021  -0.07490  -0.04291
   D52       -3.09674   0.00008  -0.03306  -0.05592  -0.07780   3.10865
   D53       -2.09213  -0.00014  -0.03941  -0.05338  -0.08210  -2.17423
   D54        1.06234  -0.00020  -0.03779  -0.05909  -0.08500   0.97734
   D55        2.15246   0.00032  -0.03695  -0.04972  -0.07675   2.07571
   D56       -0.97626   0.00027  -0.03532  -0.05543  -0.07966  -1.05592
   D57       -3.12778   0.00014   0.00936  -0.00228   0.00753  -3.12025
   D58       -0.04297   0.00032   0.02524   0.00689   0.03067  -0.01230
   D59        0.00294   0.00019   0.00803   0.00254   0.01002   0.01296
   D60        3.08775   0.00037   0.02390   0.01171   0.03316   3.12092
   D61        3.12150   0.00010  -0.01636   0.02400   0.00287   3.12437
   D62       -0.00112  -0.00034  -0.01033  -0.00750  -0.01637  -0.01749
   D63       -0.00993   0.00007  -0.01505   0.01952   0.00062  -0.00932
   D64       -3.13256  -0.00038  -0.00902  -0.01198  -0.01861   3.13201
   D65        0.00507  -0.00038   0.00174  -0.02376  -0.01723  -0.01217
   D66        3.06033  -0.00024   0.01523  -0.00447   0.01138   3.07171
   D67       -3.08345  -0.00056  -0.01296  -0.03246  -0.03887  -3.12232
   D68       -0.02819  -0.00042   0.00053  -0.01317  -0.01025  -0.03844
   D69        0.01357  -0.00032   0.01679  -0.03541  -0.01151   0.00206
   D70       -3.12024  -0.00038  -0.00017  -0.02137  -0.01732  -3.13756
   D71        3.13612   0.00014   0.01074  -0.00371   0.00779  -3.13927
   D72        0.00232   0.00008  -0.00622   0.01033   0.00198   0.00430
   D73       -0.01129   0.00042  -0.01126   0.03577   0.01733   0.00604
   D74       -3.03340   0.00034  -0.02927   0.01046  -0.02111  -3.05451
   D75        3.12234   0.00048   0.00612   0.02141   0.02327  -3.13757
   D76        0.10023   0.00040  -0.01189  -0.00391  -0.01517   0.08506
   D77       -0.30589   0.00023   0.01000   0.04322   0.04450  -0.26139
   D78       -2.26874   0.00088   0.02600   0.02349   0.04510  -2.22364
   D79        1.12561  -0.00061  -0.00674   0.00236  -0.00513   1.12048
   D80        2.71051   0.00045   0.02877   0.07060   0.08519   2.79569
   D81        0.74766   0.00110   0.04476   0.05087   0.08579   0.83345
   D82       -2.14117  -0.00039   0.01203   0.02973   0.03555  -2.10562
   D83       -1.05766  -0.00002  -0.00081  -0.00283  -0.00316  -1.06083
   D84        3.09035   0.00007  -0.00204   0.00080  -0.00143   3.08892
   D85        1.06799  -0.00001  -0.00069  -0.00206  -0.00242   1.06557
   D86        1.06907  -0.00006  -0.00067  -0.00364  -0.00357   1.06550
   D87       -1.06610   0.00004  -0.00189  -0.00001  -0.00183  -1.06794
   D88       -3.08847  -0.00005  -0.00055  -0.00287  -0.00282  -3.09129
   D89       -3.13583  -0.00005  -0.00068  -0.00363  -0.00357  -3.13941
   D90        1.01218   0.00004  -0.00191   0.00000  -0.00184   1.01034
   D91       -1.01018  -0.00004  -0.00056  -0.00286  -0.00283  -1.01301
   D92       -0.02343  -0.00008  -0.01025  -0.01408  -0.02146  -0.04489
   D93        3.10802  -0.00006  -0.01311  -0.01009  -0.02109   3.08693
   D94        2.11390  -0.00016  -0.00893  -0.01749  -0.02294   2.09096
   D95       -1.03784  -0.00015  -0.01178  -0.01350  -0.02257  -1.06041
   D96       -2.15157  -0.00014  -0.01064  -0.01600  -0.02342  -2.17500
   D97        0.97988  -0.00013  -0.01350  -0.01201  -0.02305   0.95682
   D98        3.13352   0.00005  -0.00688   0.00797  -0.00046   3.13306
   D99       -0.01593   0.00007   0.00278   0.00218   0.00448  -0.01145
   D100       0.00078   0.00004  -0.00438   0.00449  -0.00076   0.00002
   D101       3.13452   0.00006   0.00529  -0.00130   0.00417   3.13869
   D102      -3.13111  -0.00006   0.00364  -0.00742  -0.00234  -3.13346
   D103      -0.00600   0.00009   0.00774  -0.00190   0.00617   0.00017
   D104       0.00278  -0.00006   0.00149  -0.00441  -0.00205   0.00073
   D105       3.12789   0.00009   0.00559   0.00111   0.00646   3.13435
   D106      -0.00408  -0.00001   0.00578  -0.00304   0.00331  -0.00077
   D107      -3.06091  -0.00008  -0.00452  -0.00872  -0.01176  -3.07268
   D108      -3.13844  -0.00003  -0.00313   0.00231  -0.00123  -3.13966
   D109       0.08792  -0.00010  -0.01343  -0.00337  -0.01630   0.07161
   D110      -0.00545   0.00006   0.00207   0.00269   0.00422  -0.00124
   D111       3.12669   0.00013   0.00355   0.00323   0.00611   3.13280
   D112      -3.13058  -0.00009  -0.00201  -0.00281  -0.00428  -3.13486
   D113       0.00156  -0.00002  -0.00053  -0.00226  -0.00238  -0.00082
   D114       0.00579  -0.00003  -0.00476   0.00021  -0.00457   0.00122
   D115       3.06554   0.00024   0.00622   0.00624   0.01105   3.07659
   D116      -3.12612  -0.00011  -0.00629  -0.00034  -0.00652  -3.13263
   D117      -0.06637   0.00017   0.00469   0.00568   0.00911  -0.05726
   D118      -1.72289   0.00033   0.01614   0.00045   0.01684  -1.70604
   D119       1.04497   0.00031   0.00388   0.01999   0.01975   1.06472
   D120       2.86381  -0.00030  -0.00874  -0.00009  -0.00878   2.85503
   D121       1.51714   0.00008   0.00375  -0.00670  -0.00132   1.51582
   D122      -1.99819   0.00007  -0.00850   0.01284   0.00159  -1.99660
   D123      -0.17936  -0.00055  -0.02113  -0.00724  -0.02694  -0.20630
   D124      -0.87031   0.00121   0.03563   0.06284   0.08590  -0.78440
   D125       2.67257   0.00106   0.04521   0.04267   0.07921   2.75178
   D126       0.83863   0.00182   0.05786   0.06427   0.10953   0.94817
   D127       2.98763  -0.00059   0.02005   0.04683   0.05743   3.04506
   D128       0.24731  -0.00074   0.02963   0.02666   0.05074   0.29805
   D129      -1.58662   0.00002   0.04228   0.04826   0.08106  -1.50556
         Item               Value     Threshold  Converged?
 Maximum Force            0.005811     0.000450     NO 
 RMS     Force            0.000842     0.000300     NO 
 Maximum Displacement     0.345165     0.001800     NO 
 RMS     Displacement     0.069929     0.001200     NO 
 Predicted change in Energy=-1.444240D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384196   -2.648147    3.075850
      2          6           0       -2.801282   -3.682850    2.078350
      3          6           0       -1.768268   -3.072133    1.168283
      4          6           0       -1.687272   -1.797648    0.641546
      5          7           0       -0.624935   -3.727713    0.690747
      6          6           0        0.111709   -2.870710   -0.076412
      7          7           0       -0.512724   -1.679652   -0.132393
      8          6           0       -2.046045    4.208536    2.700645
      9          6           0       -0.950837    4.844641    1.817196
     10          6           0       -0.361766    3.857497    0.848111
     11          6           0       -0.626361    2.511267    0.685699
     12          7           0        0.625115    4.142477   -0.110666
     13          6           0        0.938462    3.004880   -0.802789
     14          7           0        0.192926    1.988717   -0.335220
     15          6           0        5.226618    0.279513    2.435484
     16          6           0        5.323618   -0.316657    1.016427
     17          6           0        4.007005   -0.365767    0.285155
     18          6           0        2.710684   -0.023303    0.647818
     19          7           0        3.903019   -0.814905   -1.040660
     20          6           0        2.603667   -0.743143   -1.451830
     21          7           0        1.853514   -0.263932   -0.440088
     22          1           0       -4.120877   -3.133146    3.724227
     23          1           0       -3.897576   -1.832723    2.552974
     24          1           0       -2.599839   -2.221648    3.710511
     25          1           0       -3.620346   -4.099332    1.476826
     26          1           0       -2.360676   -4.524938    2.627209
     27          1           0       -2.360578   -0.973802    0.791167
     28          1           0       -0.382897   -4.693822    0.883628
     29          1           0        1.046330   -3.124654   -0.545319
     30          1           0       -2.875749    3.834512    2.095729
     31          1           0       -2.449483    4.955767    3.390261
     32          1           0       -1.646822    3.390812    3.305969
     33          1           0       -1.366439    5.694886    1.267521
     34          1           0       -0.159019    5.246452    2.458898
     35          1           0       -1.314279    1.899960    1.244023
     36          1           0        1.042306    5.054474   -0.266421
     37          1           0        1.669620    2.949887   -1.591807
     38          1           0        4.865071    1.314949    2.413136
     39          1           0        4.562244   -0.311496    3.077692
     40          1           0        6.216435    0.285049    2.902116
     41          1           0        5.739442   -1.332988    1.076385
     42          1           0        6.037116    0.274579    0.423483
     43          1           0        2.353194    0.363623    1.586729
     44          1           0        4.678835   -1.137408   -1.610209
     45          1           0        2.255448   -1.022207   -2.433664
     46          8           0       -1.866422    0.443296   -1.114103
     47          1           0       -2.340132   -0.214053   -1.660775
     48          1           0       -2.086687    1.364722   -1.364036
     49         28           0        0.006576    0.105211   -0.572973
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.550937   0.000000
     3  C    2.535704   1.506093   0.000000
     4  C    3.086865   2.619048   1.381421   0.000000
     5  N    3.803642   2.581461   1.401797   2.203663   0.000000
     6  C    4.712498   3.713232   2.263659   2.214330   1.365882
     7  N    4.413180   3.760012   2.281919   1.411548   2.210137
     8  C    6.996108   7.951830   7.445363   6.359469   8.309229
     9  C    7.977927   8.729860   7.985273   6.785609   8.652188
    10  C    7.511412   8.020072   7.078173   5.812082   7.591405
    11  C    6.319654   6.710950   5.719370   4.437818   6.238982
    12  N    8.505353   8.818601   7.708086   6.418569   8.009043
    13  C    8.104685   8.186109   6.938415   5.660817   7.071257
    14  N    6.777294   6.852538   5.631963   4.338868   5.865073
    15  C    9.117421   8.959634   7.859247   7.438728   7.303605
    16  C    9.246788   8.858496   7.609899   7.175405   6.864886
    17  C    8.223569   7.782761   6.438797   5.882354   5.737775
    18  C    7.066307   6.769082   5.443093   4.742399   4.985063
    19  N    8.567960   7.931015   6.491380   5.920047   5.655493
    20  C    7.744897   7.093485   5.603838   4.889413   4.891029
    21  N    6.743879   6.300687   4.856970   4.007416   4.406731
    22  H    1.094676   2.180004   3.474383   4.148363   4.666596
    23  H    1.096301   2.202294   2.826209   2.922368   4.215335
    24  H    1.095405   2.199919   2.806734   3.229722   3.909917
    25  H    2.172229   1.098250   2.140217   3.119651   3.119055
    26  H    2.184311   1.097494   2.142441   3.440123   2.719972
    27  H    3.011810   3.031502   2.212700   1.074453   3.256772
    28  H    4.242454   2.880627   2.151780   3.185565   1.014471
    29  H    5.741905   4.690345   3.295626   3.262234   2.164409
    30  H    6.576018   7.517751   7.056090   5.937032   8.014198
    31  H    7.667598   8.744746   8.357537   7.331099   9.274653
    32  H    6.288119   7.271624   6.808385   5.832743   7.652257
    33  H    8.771978   9.521457   8.776784   7.525479   9.469312
    34  H    8.550268   9.319807   8.570544   7.433550   9.158552
    35  H    5.322164   5.837384   4.993351   3.764891   5.696667
    36  H    9.491842   9.829138   8.717766   7.431458   8.990143
    37  H    8.869389   8.800694   7.463370   6.228617   7.420605
    38  H    9.175823   9.157678   8.049679   7.467261   7.650833
    39  H    8.282864   8.160039   7.165357   6.870219   6.653937
    40  H   10.040216   9.886458   8.833592   8.480353   8.233879
    41  H    9.432299   8.914582   7.707061   7.453930   6.810927
    42  H   10.214621   9.824312   8.525211   8.000490   7.776419
    43  H    6.648750   6.571473   5.382004   4.678656   5.139170
    44  H    9.447430   8.719913   7.282054   6.784808   6.335144
    45  H    8.050093   7.280646   5.776375   5.059967   5.037689
    46  O    5.423685   5.300075   4.192512   2.852407   4.711272
    47  H    5.426831   5.121158   4.061923   2.869613   4.562605
    48  H    6.123661   6.151312   5.118565   3.765962   5.682582
    49  Ni   5.691417   5.409528   4.034546   2.822242   4.084985
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.345982   0.000000
     8  C    7.904661   6.711775   0.000000
     9  C    8.015072   6.823433   1.544213   0.000000
    10  C    6.807913   5.625317   2.528222   1.503523   0.000000
    11  C    5.485548   4.271532   2.992696   2.613466   1.381565
    12  N    7.032037   5.932312   3.878522   2.587143   1.405134
    13  C    5.977767   4.949769   4.757113   3.717323   2.267823
    14  N    4.866992   3.741125   4.376878   3.754649   2.280415
    15  C    6.511207   6.585770   8.270378   7.706076   6.822884
    16  C    5.906054   6.102493   8.810556   8.163884   7.055173
    17  C    4.645299   4.725314   7.962302   7.353618   6.102379
    18  C    3.922614   3.707098   6.689471   6.202504   4.953854
    19  N    4.419292   4.590373   8.638500   7.984843   6.602059
    20  C    3.553613   3.511389   7.961281   7.385415   5.937121
    21  N    3.156174   2.774531   6.713697   6.249578   4.853153
    22  H    5.694604   5.477676   7.697593   8.793805   8.442277
    23  H    4.905655   4.323407   6.320346   7.335655   6.912822
    24  H    4.702612   4.406554   6.532517   7.499086   7.082253
    25  H    4.224961   4.254615   8.543818   9.340063   8.621180
    26  H    4.019792   4.373326   8.739448   9.509615   8.799207
    27  H    3.234680   2.183060   5.531877   6.074075   5.228761
    28  H    2.118974   3.183453   9.236860   9.600853   8.551419
    29  H    1.076047   2.165453   8.595041   8.548673   7.257741
    30  H    7.655265   6.399563   1.092806   2.191627   2.806633
    31  H    8.934834   7.758151   1.093932   2.175505   3.468038
    32  H    7.330728   6.230418   1.092918   2.194188   2.812513
    33  H    8.795482   7.554627   2.173694   1.094433   2.135713
    34  H    8.508196   7.403432   2.167159   1.095540   2.136571
    35  H    5.151338   3.917989   2.826084   3.021880   2.212685
    36  H    7.981895   6.912636   4.365433   2.891040   2.155541
    37  H    6.213119   5.322137   5.815110   4.698743   3.302042
    38  H    6.805295   6.660933   7.497935   6.829249   6.019441
    39  H    6.025380   6.158879   8.015132   7.653016   6.826229
    40  H    7.489868   7.638709   9.148930   8.563686   7.762348
    41  H    5.946840   6.377374   9.693323   9.136286   8.013612
    42  H    6.727048   6.857726   9.273563   8.465186   7.345971
    43  H    4.272142   3.917121   5.947896   5.572186   4.485947
    44  H    5.120108   5.424965   9.611794   8.900854   7.509998
    45  H    3.683642   3.659352   8.498508   7.922751   6.436721
    46  O    3.996553   2.702436   5.362984   5.366810   4.215571
    47  H    3.947095   2.797026   6.218341   6.294189   5.175516
    48  H    4.942651   3.641774   4.960903   4.849766   3.752716
    49  Ni   3.018896   1.910372   5.636231   5.393676   4.029243
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204821   0.000000
    13  C    2.215383   1.367972   0.000000
    14  N    1.409455   2.208142   1.344259   0.000000
    15  C    6.503832   6.525273   6.025140   5.994683   0.000000
    16  C    6.596118   6.574963   5.794113   5.784954   1.542255
    17  C    5.468623   5.649612   4.686240   4.525004   2.554947
    18  C    4.190626   4.720023   3.796699   3.369524   3.101188
    19  N    5.878692   6.015411   4.841068   4.703481   3.877272
    20  C    5.058982   5.438995   4.152329   3.810715   4.799678
    21  N    3.888304   4.586275   3.413796   2.800532   4.465655
    22  H    7.300938   9.495553   9.152385   7.830804  10.034079
    23  H    5.749592   7.953158   7.619108   6.298990   9.366230
    24  H    5.953536   8.093442   7.759256   6.472608   8.314742
    25  H    7.299989   9.405928   8.743523   7.408704   9.917766
    26  H    7.502366   9.567392   8.907714   7.597669   8.982569
    27  H    3.894141   5.991992   5.408722   4.070092   7.863849
    28  H    7.211918   8.949016   7.991245   6.817147   7.655650
    29  H    6.006405   7.292293   6.135887   5.188353   6.160223
    30  H    2.966295   4.149587   4.861882   4.328191   8.854478
    31  H    4.076029   4.729808   5.732870   5.446551   9.038887
    32  H    2.946312   4.171342   4.869757   4.313792   7.594873
    33  H    3.319889   2.876745   4.103034   4.328520   8.611550
    34  H    3.293004   2.904529   4.107032   4.306250   7.326398
    35  H    1.076407   3.259649   3.238075   2.184846   6.843154
    36  H    3.187301   1.014913   2.121158   3.181988   6.899928
    37  H    3.263579   2.169571   1.077109   2.164135   6.000183
    38  H    5.879714   5.686977   5.349420   5.462267   1.096970
    39  H    6.372695   6.745701   6.260055   6.002490   1.096867
    40  H    7.529436   7.430980   6.998629   7.047375   1.094311
    41  H    7.446770   7.585917   6.737789   6.617416   2.170323
    42  H    7.033736   6.673507   5.912238   6.137463   2.169119
    43  H    3.781796   4.488557   3.832428   3.316862   2.997336
    44  H    6.835870   6.823375   5.639225   5.614413   4.321500
    45  H    5.524553   5.893069   4.540004   4.209885   5.850721
    46  O    3.008910   4.571496   3.811299   2.689963   7.933322
    47  H    3.983757   5.493167   4.674062   3.609111   8.618506
    48  H    2.765598   4.079305   3.486638   2.577687   8.312548
    49  Ni   2.788183   4.110453   3.054391   1.907576   6.027439
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506864   0.000000
    18  C    2.655062   1.388976   0.000000
    19  N    2.549109   1.403682   2.213426   0.000000
    20  C    3.697610   2.264705   2.222194   1.364745   0.000000
    21  N    3.763753   2.274615   1.405768   2.205613   1.347588
    22  H   10.220727   9.249220   8.112067   9.615680   8.816074
    23  H    9.470472   8.353284   7.111450   8.648667   7.713093
    24  H    8.583021   7.669925   6.512639   8.175556   7.477447
    25  H    9.721887   8.575318   7.575170   8.586398   7.653716
    26  H    8.908009   7.958095   7.064092   8.151778   7.455551
    27  H    7.715533   6.416531   5.161559   6.527901   5.452336
    28  H    7.193158   6.193664   5.607102   6.092451   5.475563
    29  H    5.349681   4.131191   3.716453   3.706883   2.986412
    30  H    9.253470   8.263947   6.941715   8.798051   7.972709
    31  H    9.687861   8.924497   7.677204   9.658572   9.025395
    32  H    8.220362   7.429869   6.140830   8.208652   7.602163
    33  H    8.997697   8.159072   7.050152   8.687478   8.037713
    34  H    7.942808   7.319693   6.267816   8.092410   7.668212
    35  H    7.001919   5.862509   4.500525   6.309554   5.440948
    36  H    6.987444   6.202636   5.422466   6.575160   6.120082
    37  H    5.552017   4.469890   3.865177   4.411972   3.811890
    38  H    2.196179   2.844185   3.090089   4.170195   4.928251
    39  H    2.197392   2.847718   3.068488   4.201050   4.953677
    40  H    2.171404   3.486205   4.179382   4.701837   5.750315
    41  H    1.099743   2.136094   3.327510   2.850042   4.070980
    42  H    1.100100   2.133196   3.347269   2.808034   4.042416
    43  H    3.100232   2.227374   1.076598   3.270177   3.243533
    44  H    2.826410   2.153878   3.195862   1.015029   2.118219
    45  H    4.670610   3.300128   3.271175   2.167470   1.078486
    46  O    7.537463   6.091769   4.926660   5.905499   4.637175
    47  H    8.118559   6.640468   5.556684   6.302580   4.976419
    48  H    7.962804   6.545801   5.384138   6.382157   5.142978
    49  Ni   5.565527   4.118451   2.969688   4.030833   2.870013
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.827340   0.000000
    23  H    6.670424   1.764312   0.000000
    24  H    6.394723   1.773294   1.781931   0.000000
    25  H    6.953273   2.496970   2.524374   3.091356   0.000000
    26  H    6.732302   2.497768   3.100903   2.556539   1.758207
    27  H    4.447300   4.045276   2.490797   3.183856   3.438907
    28  H    5.135921   4.947444   4.829655   4.360934   3.344604
    29  H    2.974282   6.702919   5.975844   5.676447   5.178507
    30  H    6.752298   7.262961   5.776742   6.273812   7.992705
    31  H    7.773842   8.266535   6.991539   7.186130   9.328825
    32  H    6.296225   6.989843   5.737439   5.707153   7.958820
    33  H    6.985094   9.568515   8.045119   8.376215  10.052393
    34  H    6.543603   9.354947   8.006271   7.955919  10.014436
    35  H    4.189698   6.273800   4.724373   4.972312   6.431458
    36  H    5.382719  10.469998   8.932240   9.056664  10.419760
    37  H    3.418904   9.939485   8.428893   8.549130   9.332295
    38  H    4.438832  10.111961   9.311894   8.361554  10.109076
    39  H    4.440074   9.152939   8.611505   7.439393   9.157797
    40  H    5.523295  10.918789  10.339250   9.201290  10.863541
    41  H    4.306159  10.367137   9.762283   8.790447   9.768247
    42  H    4.305609  11.211258  10.376586   9.572496  10.653975
    43  H    2.179791   7.662237   6.695498   5.977175   7.457427
    44  H    3.180343  10.482084   9.558785   9.081009   9.336979
    45  H    2.170456   9.112256   7.961356   7.922333   7.699713
    46  O    3.846088   6.425180   4.770042   5.560281   5.515853
    47  H    4.367978   6.378903   4.775081   5.740087   5.155470
    48  H    4.362497   7.089369   5.370841   6.235094   6.346533
    49  Ni   1.888148   6.781501   5.363724   5.527740   5.918988
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.997702   0.000000
    28  H    2.642007   4.214062   0.000000
    29  H    4.861421   4.244924   2.558685   0.000000
    30  H    8.392150   5.008708   8.967495   8.413550   0.000000
    31  H    9.511778   6.474796  10.181776   9.643791   1.764860
    32  H    7.976804   5.087586   8.533847   8.033478   1.780958
    33  H   10.357706   6.759188  10.442221   9.321594   2.534746
    34  H   10.017769   6.805861  10.066809   8.975165   3.083194
    35  H    6.654884   3.091655   6.668982   5.832750   2.627942
    36  H   10.569699   7.002730   9.918825   8.183883   4.734894
    37  H    9.482425   6.108714   8.292580   6.195456   5.919532
    38  H    9.293091   7.751075   8.123170   6.560893   8.146731
    39  H    8.116825   7.320677   6.962264   5.779422   8.571894
    40  H    9.837601   8.922218   8.509679   7.088080   9.793710
    41  H    8.843388   8.112995   6.986802   5.278759  10.097704
    42  H    9.920417   8.497935   8.131009   6.115660   9.742108
    43  H    6.870313   4.963997   5.792952   4.292038   6.296665
    44  H    8.887394   7.439537   6.669965   4.275305   9.773724
    45  H    7.693514   5.631125   5.607678   3.073776   8.392395
    46  O    6.238994   2.425368   5.708043   4.640895   4.777249
    47  H    6.080375   2.567032   5.511178   4.602604   5.548791
    48  H    7.119916   3.191960   6.682877   5.535394   4.323477
    49  Ni   6.106008   2.937442   5.030318   3.393211   5.416405
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.760812   0.000000
    33  H    2.495056   3.089117   0.000000
    34  H    2.489610   2.524775   1.754519   0.000000
    35  H    3.902945   2.566095   3.795357   3.742933   0.000000
    36  H    5.057041   4.770865   2.926630   2.984527   4.217333
    37  H    6.768424   5.931392   4.992838   5.002633   4.248285
    38  H    8.228793   6.892830   7.702467   6.379677   6.316125
    39  H    8.775311   7.232682   8.631491   7.318744   6.541132
    40  H    9.856574   8.464022   9.457179   8.090635   7.878380
    41  H   10.581161   9.046669   9.996054   8.943837   7.761124
    42  H   10.135958   8.778526   9.214377   8.200885   7.573516
    43  H    6.885218   5.302809   6.508451   5.560028   3.991007
    44  H   10.627530   9.202581   9.565924   8.984215   7.299976
    45  H    9.580744   8.224709   8.481520   8.310409   5.899779
    46  O    6.402472   5.317246   5.788032   6.225099   2.826215
    47  H    7.228552   6.176105   6.666225   7.179559   3.736212
    48  H    5.969135   5.109547   5.118024   5.779148   2.772195
    49  Ni   6.728101   5.345567   6.042934   5.970931   2.875284
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.565045   0.000000
    38  H    5.981438   5.378057   0.000000
    39  H    7.236484   6.388123   1.782881   0.000000
    40  H    7.717426   6.926055   1.768045   1.767213   0.000000
    41  H    8.041510   6.482725   3.092410   2.536626   2.485731
    42  H    6.947768   5.503970   2.532741   3.092500   2.485133
    43  H    5.211207   4.154410   2.810249   2.749302   4.081795
    44  H    7.305444   5.075598   4.715511   4.761527   4.974804
    45  H    6.564656   4.102371   5.980293   6.016766   6.772658
    46  O    5.517448   4.360595   7.649457   7.711589   9.027050
    47  H    6.414242   5.108168   8.417218   8.372895   9.709991
    48  H    4.960810   4.083438   7.911792   8.169880   9.397212
    49  Ni   5.065759   3.449045   5.829690   5.852786   7.118352
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760443   0.000000
    43  H    3.821729   3.864239   0.000000
    44  H    2.894982   2.823922   4.228724   0.000000
    45  H    4.955325   4.913854   4.253662   2.562061   0.000000
    46  O    8.111879   8.053480   5.010588   6.751676   4.569327
    47  H    8.603696   8.646455   5.736489   7.079622   4.729675
    48  H    8.630272   8.389267   5.424182   7.217585   5.069090
    49  Ni   6.136330   6.114656   3.199641   4.944690   3.129005
                   46         47         48         49
    46  O    0.000000
    47  H    0.977425   0.000000
    48  H    0.979800   1.626290   0.000000
    49  Ni   1.978698   2.606201   2.567859   0.000000
 Stoichiometry    C15H26N6NiO(2+)
 Framework group  C1[X(C15H26N6NiO)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.745385    1.626103    1.948373
      2          6           0       -5.120648    0.395198    1.082662
      3          6           0       -3.927141   -0.176001    0.363225
      4          6           0       -2.813802    0.455855   -0.155967
      5          7           0       -3.716642   -1.537473    0.104147
      6          6           0       -2.518895   -1.706601   -0.530228
      7          7           0       -1.940578   -0.504625   -0.710426
      8          6           0        1.542802    4.685285    1.734739
      9          6           0        2.791110    4.084862    1.052233
     10          6           0        2.454541    2.882215    0.215010
     11          6           0        1.242037    2.248030    0.024311
     12          7           0        3.366305    2.142200   -0.556656
     13          6           0        2.717804    1.104679   -1.168493
     14          7           0        1.417699    1.139767   -0.828602
     15          6           0        2.800656   -3.417578    2.812040
     16          6           0        2.524475   -4.065448    1.439983
     17          6           0        1.769015   -3.175425    0.487210
     18          6           0        1.229330   -1.901471    0.609830
     19          7           0        1.480184   -3.563299   -0.830536
     20          6           0        0.799643   -2.565957   -1.466699
     21          7           0        0.631834   -1.539341   -0.610023
     22          1           0       -5.635781    2.003339    2.461406
     23          1           0       -4.353212    2.444223    1.332941
     24          1           0       -3.999160    1.366397    2.707064
     25          1           0       -5.882952    0.693002    0.350297
     26          1           0       -5.580146   -0.378410    1.711060
     27          1           0       -2.576854    1.503704   -0.138130
     28          1           0       -4.358597   -2.284030    0.348477
     29          1           0       -2.114979   -2.660123   -0.822675
     30          1           0        0.808208    5.016654    0.996639
     31          1           0        1.827324    5.555962    2.332782
     32          1           0        1.072335    3.967151    2.411062
     33          1           0        3.272145    4.843770    0.427374
     34          1           0        3.521486    3.805394    1.819473
     35          1           0        0.289303    2.497199    0.458897
     36          1           0        4.356332    2.346585   -0.646761
     37          1           0        3.189518    0.383294   -1.814445
     38          1           0        3.409380   -2.510338    2.713474
     39          1           0        1.869900   -3.162043    3.333109
     40          1           0        3.351835   -4.118058    3.446897
     41          1           0        1.959737   -4.997910    1.584967
     42          1           0        3.479978   -4.351905    0.976112
     43          1           0        1.230452   -1.248306    1.465657
     44          1           0        1.744417   -4.449314   -1.249394
     45          1           0        0.465912   -2.608900   -2.491350
     46          8           0       -0.967152    1.694995   -1.942202
     47          1           0       -1.719514    1.585085   -2.556394
     48          1           0       -0.342063    2.388980   -2.238274
     49         28           0       -0.167595    0.107341   -1.073120
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2044876      0.1819582      0.1212668
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       91 beta electrons
       nuclear repulsion energy      2237.3241386855 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13279 LenP2D=   52587.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.47D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Ni_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999652   -0.002800    0.000240    0.026215 Ang=  -3.02 deg.
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1159.76320880     A.U. after   16 cycles
            NFock= 16  Conv=0.51D-08     -V/T= 2.0636
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13279 LenP2D=   52587.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000206474    0.000516021   -0.000038133
      3        6          -0.000587932    0.000079212    0.000317546
      4        6           0.001012127    0.000456959    0.000770213
      5        7          -0.000197281   -0.000484493   -0.000533933
      6        6           0.000072330    0.000293378   -0.001507802
      7        7          -0.001348388   -0.000186718    0.001040707
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000546775   -0.001314504   -0.000198686
     10        6          -0.000088317   -0.000700639   -0.000903590
     11        6           0.000387323   -0.000492300    0.001763778
     12        7          -0.000036214    0.000293581    0.001042762
     13        6           0.000891569   -0.000750131    0.000357511
     14        7          -0.001492920    0.000959413   -0.002400253
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000011265   -0.000036358   -0.000127203
     17        6          -0.000291796    0.000380325    0.000315151
     18        6          -0.000015391   -0.000371431   -0.000676893
     19        7           0.000029970   -0.000214980   -0.000289310
     20        6          -0.000403929   -0.000042750   -0.000581541
     21        7           0.001628709    0.002768130    0.001550688
     22        1           0.000038489    0.000049413    0.000053584
     23        1          -0.000293228    0.000324891   -0.000173405
     24        1           0.000254194    0.000115554    0.000355886
     25        1           0.000042379   -0.000734025   -0.000331071
     26        1           0.000311710    0.000119319    0.000672883
     27        1          -0.000502807    0.000378060   -0.000032175
     28        1           0.000123543   -0.000404203   -0.000002773
     29        1           0.000335750   -0.000248140   -0.000117301
     30        1          -0.002403313   -0.000993650   -0.001054430
     31        1          -0.000110801    0.000466170   -0.000214983
     32        1           0.000941770   -0.002164445    0.001363172
     33        1          -0.001432644    0.002486661   -0.001353531
     34        1           0.002207142    0.001064798    0.000987904
     35        1          -0.000324592   -0.000278964    0.000395762
     36        1           0.000069263    0.000135996   -0.000321864
     37        1           0.000355633    0.000156710   -0.000316566
     38        1          -0.000053313   -0.000008988    0.000010651
     39        1          -0.000033489   -0.000023813    0.000004804
     40        1          -0.000007802   -0.000027087    0.000007085
     41        1          -0.000046358   -0.000066215    0.000088347
     42        1          -0.000024145   -0.000142107    0.000004107
     43        1           0.000084236    0.000154620    0.000029754
     44        1           0.000075215    0.000039416    0.000053027
     45        1           0.000055294    0.000237500   -0.000106857
     46        8           0.005938640    0.004718454   -0.002512288
     47        1          -0.000728779   -0.001501548    0.001485294
     48        1          -0.001014042   -0.001702206    0.000963260
     49       28          -0.003661621   -0.004426578    0.000326265
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005938640 RMS     0.001118524

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003695449 RMS     0.000557233
 Search for a local minimum.
 Step number  13 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   12   13
 DE= -1.54D-03 DEPred=-1.44D-03 R= 1.06D+00
 TightC=F SS=  1.41D+00  RLast= 5.75D-01 DXNew= 5.0454D+00 1.7243D+00
 Trust test= 1.06D+00 RLast= 5.75D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00109   0.00230   0.00230   0.00232   0.00544
     Eigenvalues ---    0.00716   0.00877   0.01129   0.01257   0.01327
     Eigenvalues ---    0.01385   0.01421   0.01504   0.01563   0.01796
     Eigenvalues ---    0.01822   0.01846   0.01860   0.01906   0.01966
     Eigenvalues ---    0.01979   0.02025   0.02130   0.02182   0.02223
     Eigenvalues ---    0.02236   0.02287   0.02297   0.02400   0.02477
     Eigenvalues ---    0.03336   0.03649   0.03928   0.03988   0.04111
     Eigenvalues ---    0.04559   0.05300   0.05316   0.05336   0.05357
     Eigenvalues ---    0.05380   0.05507   0.05575   0.05581   0.05593
     Eigenvalues ---    0.06875   0.09101   0.09313   0.09456   0.09609
     Eigenvalues ---    0.10966   0.12093   0.12417   0.12613   0.12941
     Eigenvalues ---    0.12979   0.13974   0.14286   0.15924   0.15987
     Eigenvalues ---    0.15989   0.15998   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16003   0.16007   0.16019   0.16028   0.16070
     Eigenvalues ---    0.16091   0.16255   0.16853   0.22065   0.22155
     Eigenvalues ---    0.22471   0.22746   0.22813   0.23244   0.23364
     Eigenvalues ---    0.23923   0.24224   0.24679   0.24861   0.25175
     Eigenvalues ---    0.25273   0.27362   0.27902   0.28020   0.31704
     Eigenvalues ---    0.32089   0.32214   0.33708   0.33718   0.33763
     Eigenvalues ---    0.33835   0.33845   0.34004   0.34021   0.34023
     Eigenvalues ---    0.34088   0.34109   0.34174   0.34238   0.34252
     Eigenvalues ---    0.34384   0.35680   0.36085   0.36197   0.36302
     Eigenvalues ---    0.36337   0.36360   0.38941   0.39133   0.39787
     Eigenvalues ---    0.42651   0.42721   0.42927   0.44039   0.45413
     Eigenvalues ---    0.45439   0.45551   0.45573   0.45896   0.46446
     Eigenvalues ---    0.49503   0.49845   0.50442   0.53322   0.54342
     Eigenvalues ---    0.54461   0.54934   0.555171000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    13   12
 RFO step:  Lambda=-2.28279321D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.47162   -0.47162
 Iteration  1 RMS(Cart)=  0.09008373 RMS(Int)=  0.01299545
 Iteration  2 RMS(Cart)=  0.04666981 RMS(Int)=  0.00116681
 Iteration  3 RMS(Cart)=  0.00183442 RMS(Int)=  0.00030210
 New curvilinear step failed, DQL= 1.86D-05 SP=-3.70D-01.
 ITry= 1 IFail=1 DXMaxC= 5.14D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08613493 RMS(Int)=  0.01002649
 Iteration  2 RMS(Cart)=  0.03537119 RMS(Int)=  0.00069675
 Iteration  3 RMS(Cart)=  0.00105431 RMS(Int)=  0.00026949
 New curvilinear step failed, DQL= 6.71D-06 SP=-3.96D-01.
 ITry= 2 IFail=1 DXMaxC= 4.79D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08291457 RMS(Int)=  0.00716266
 Iteration  2 RMS(Cart)=  0.02407953 RMS(Int)=  0.00037857
 Iteration  3 RMS(Cart)=  0.00048973 RMS(Int)=  0.00023929
 New curvilinear step failed, DQL= 1.80D-06 SP=-4.15D-01.
 ITry= 3 IFail=1 DXMaxC= 4.44D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08051662 RMS(Int)=  0.00458494
 Iteration  2 RMS(Cart)=  0.01305753 RMS(Int)=  0.00022674
 Iteration  3 RMS(Cart)=  0.00014659 RMS(Int)=  0.00021153
 New curvilinear step failed, DQL= 3.03D-07 SP=-3.90D-01.
 ITry= 4 IFail=1 DXMaxC= 4.09D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07732154 RMS(Int)=  0.00297701
 Iteration  2 RMS(Cart)=  0.00565307 RMS(Int)=  0.00018657
 Iteration  3 RMS(Cart)=  0.00002738 RMS(Int)=  0.00018624
 New curvilinear step failed, DQL= 8.82D-06 SP=-1.23D-03.
 ITry= 5 IFail=1 DXMaxC= 3.74D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07139058 RMS(Int)=  0.00232703
 Iteration  2 RMS(Cart)=  0.00369327 RMS(Int)=  0.00016337
 New curvilinear step failed, DQL= 5.60D-05 SP=-1.58D-02.
 ITry= 6 IFail=1 DXMaxC= 3.39D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06357028 RMS(Int)=  0.00183983
 Iteration  2 RMS(Cart)=  0.00290192 RMS(Int)=  0.00014303
 New curvilinear step failed, DQL= 3.48D-05 SP=-3.63D-02.
 ITry= 7 IFail=1 DXMaxC= 3.03D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05578174 RMS(Int)=  0.00141120
 Iteration  2 RMS(Cart)=  0.00221018 RMS(Int)=  0.00012515
 New curvilinear step failed, DQL= 2.05D-05 SP=-5.37D-02.
 ITry= 8 IFail=1 DXMaxC= 2.68D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04804537 RMS(Int)=  0.00104147
 Iteration  2 RMS(Cart)=  0.00161812 RMS(Int)=  0.00010968
 New curvilinear step failed, DQL= 1.13D-05 SP=-6.36D-02.
 ITry= 9 IFail=1 DXMaxC= 2.32D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04039694 RMS(Int)=  0.00073102
 Iteration  2 RMS(Cart)=  0.00112503 RMS(Int)=  0.00009655
 New curvilinear step failed, DQL= 5.72D-06 SP=-6.52D-02.
 ITry=10 IFail=1 DXMaxC= 1.96D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.02226494 RMS(Int)=  0.04447926 XScale=  4.99799675
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.02226041 RMS(Int)=  0.03337293 XScale=  2.49833385
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.02225359 RMS(Int)=  0.02231842 XScale=  1.66513453
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.02227169 RMS(Int)=  0.01139065 XScale=  1.24819918
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.02248055 RMS(Int)=  0.00209878 XScale=  0.99683448
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00449611 RMS(Int)=  0.00917767 XScale=  1.18841686
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00450592 RMS(Int)=  0.00696295 XScale=  1.13406574
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00452208 RMS(Int)=  0.00474399 XScale=  1.08445708
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00455434 RMS(Int)=  0.00251960 XScale=  1.03906582
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00465986 RMS(Int)=  0.00054631 XScale=  0.99771351
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00093197 RMS(Int)=  0.00205081 XScale=  1.03056236
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00093641 RMS(Int)=  0.00157934 XScale=  1.02225513
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00094319 RMS(Int)=  0.00110625 XScale=  1.01417382
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00095562 RMS(Int)=  0.00064097 XScale=  1.00639066
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00099107 RMS(Int)=  0.00030620 XScale=  0.99916662
 RedQX1 iteration     3 Try  6 RMS(Cart)=  0.00017536 RMS(Int)=  0.00029201 XScale=  0.99982888
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00000522 RMS(Int)=  0.00029190 XScale=  0.99986449
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00002033 RMS(Int)=  0.00003043 XScale=  5.05932338
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00002032 RMS(Int)=  0.00002318 XScale=  2.53061095
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00002032 RMS(Int)=  0.00001612 XScale=  1.68770194
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00002032 RMS(Int)=  0.00000964 XScale=  1.26622239
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00002037 RMS(Int)=  0.00000606 XScale=  1.01324031
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000091 RMS(Int)=  0.00000606 XScale=  1.01327187
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39520   0.00009   0.00000   0.00000  -0.00004  -6.39524
    Y1       -5.00427   0.00028   0.00000   0.00000   0.00002  -5.00425
    Z1        5.81251   0.00058   0.00000   0.00000   0.00000   5.81251
    X8       -3.86647  -0.00002   0.00000   0.00000   0.00005  -3.86641
    Y8        7.95298  -0.00136   0.00000   0.00000  -0.00007   7.95291
    Z8        5.10348  -0.00039   0.00000   0.00000   0.00000   5.10348
   X15        9.87688   0.00005   0.00000   0.00000  -0.00002   9.87686
   Y15        0.52820  -0.00005   0.00000   0.00000   0.00005   0.52825
   Z15        4.60240  -0.00002   0.00000   0.00000   0.00000   4.60240
    R1        2.93085  -0.00005  -0.00203  -0.00175  -0.00372   2.92713
    R2        2.06864  -0.00002  -0.00004  -0.00029  -0.00034   2.06830
    R3        2.07171   0.00046  -0.00074   0.00103   0.00025   2.07196
    R4        2.07002   0.00043  -0.00107   0.00067  -0.00044   2.06957
    R5        2.84610  -0.00011  -0.00031   0.00022  -0.00049   2.84561
    R6        2.07539   0.00043  -0.00017   0.00140   0.00118   2.07657
    R7        2.07396   0.00037  -0.00116   0.00083  -0.00037   2.07359
    R8        2.61051   0.00016  -0.00062   0.00001  -0.00110   2.60941
    R9        2.64901   0.00079  -0.00033   0.00096   0.00064   2.64965
   R10        2.66744  -0.00016  -0.00086  -0.00075  -0.00205   2.66538
   R11        2.03042   0.00060  -0.00141   0.00034  -0.00110   2.02933
   R12        2.58114   0.00055   0.00004   0.00231   0.00247   2.58362
   R13        1.91707   0.00041  -0.00095   0.00050  -0.00047   1.91660
   R14        2.54354   0.00020  -0.00361  -0.00173  -0.00533   2.53820
   R15        2.03343   0.00040  -0.00074   0.00069  -0.00007   2.03336
   R16        3.61008   0.00026  -0.00153  -0.00032  -0.00229   3.60779
   R17        2.91814   0.00193  -0.00731   0.00236  -0.00475   2.91339
   R18        2.06510   0.00275  -0.00915   0.00379  -0.00535   2.05975
   R19        2.06723   0.00022  -0.00065   0.00027  -0.00039   2.06685
   R20        2.06532   0.00272  -0.00782   0.00422  -0.00360   2.06171
   R21        2.84125   0.00063  -0.00087   0.00117   0.00021   2.84146
   R22        2.06818   0.00316  -0.01010   0.00500  -0.00510   2.06308
   R23        2.07027   0.00256  -0.00878   0.00379  -0.00498   2.06529
   R24        2.61078   0.00037   0.00022   0.00048   0.00031   2.61109
   R25        2.65532  -0.00004  -0.00078  -0.00078  -0.00141   2.65391
   R26        2.66348   0.00102  -0.00120   0.00148   0.00004   2.66353
   R27        2.03412   0.00057  -0.00169   0.00051  -0.00119   2.03293
   R28        2.58509   0.00036  -0.00064   0.00061   0.00018   2.58527
   R29        1.91791   0.00020  -0.00031   0.00029  -0.00003   1.91788
   R30        2.54028   0.00012  -0.00137  -0.00032  -0.00171   2.53857
   R31        2.03544   0.00047  -0.00079   0.00077  -0.00003   2.03541
   R32        3.60480   0.00012   0.00516  -0.00166   0.00325   3.60805
   R33        2.91444   0.00004  -0.00049   0.00000  -0.00051   2.91393
   R34        2.07297   0.00001  -0.00008  -0.00001  -0.00009   2.07288
   R35        2.07278   0.00004  -0.00008   0.00013   0.00005   2.07283
   R36        2.06795   0.00000   0.00007  -0.00006   0.00001   2.06796
   R37        2.84756  -0.00018   0.00050   0.00046   0.00079   2.84835
   R38        2.07821   0.00005  -0.00002   0.00010   0.00008   2.07829
   R39        2.07889  -0.00009  -0.00006  -0.00038  -0.00044   2.07845
   R40        2.62478  -0.00043  -0.00047   0.00009  -0.00060   2.62418
   R41        2.65258   0.00029   0.00057   0.00010   0.00070   2.65327
   R42        2.65652  -0.00073   0.00015  -0.00151  -0.00155   2.65497
   R43        2.03448   0.00005  -0.00020  -0.00009  -0.00029   2.03419
   R44        2.57899   0.00007  -0.00065   0.00026  -0.00032   2.57868
   R45        1.91813   0.00002  -0.00016  -0.00004  -0.00020   1.91793
   R46        2.54657   0.00028   0.00100   0.00026   0.00129   2.54786
   R47        2.03804   0.00002  -0.00006  -0.00006  -0.00013   2.03792
   R48        3.56808   0.00044   0.00001  -0.00148  -0.00164   3.56645
   R49        1.84707   0.00053  -0.00219   0.00014  -0.00207   1.84500
   R50        1.85155  -0.00162  -0.00449  -0.00375  -0.00824   1.84331
   R51        3.73920  -0.00370  -0.00179  -0.02672  -0.02852   3.71068
    A1        1.91590   0.00004   0.00017  -0.00007   0.00012   1.91602
    A2        1.94494   0.00007   0.00074   0.00192   0.00265   1.94759
    A3        1.94257   0.00006   0.00069  -0.00015   0.00052   1.94309
    A4        1.87224  -0.00006  -0.00206  -0.00248  -0.00455   1.86769
    A5        1.88726  -0.00011  -0.00083  -0.00123  -0.00206   1.88520
    A6        1.89869  -0.00001   0.00115   0.00185   0.00299   1.90168
    A7        1.95616  -0.00036   0.00075  -0.00023  -0.00041   1.95575
    A8        1.90177   0.00022   0.00028   0.00083   0.00142   1.90318
    A9        1.91892   0.00003  -0.00060  -0.00051  -0.00091   1.91801
   A10        1.91171   0.00004  -0.00094   0.00004  -0.00061   1.91110
   A11        1.91554   0.00014  -0.00008  -0.00045  -0.00023   1.91532
   A12        1.85704  -0.00005   0.00059   0.00036   0.00081   1.85785
   A13        2.27146  -0.00032  -0.00100  -0.00257  -0.00451   2.26695
   A14        2.18417   0.00030   0.00093   0.00335   0.00483   2.18900
   A15        1.82735   0.00002   0.00024  -0.00041  -0.00014   1.82722
   A16        1.91237  -0.00009  -0.00149   0.00064  -0.00070   1.91167
   A17        2.23644  -0.00001   0.00012  -0.00074  -0.00072   2.23572
   A18        2.13376   0.00010   0.00124   0.00004   0.00117   2.13493
   A19        1.91535  -0.00012  -0.00009  -0.00088  -0.00111   1.91424
   A20        2.18365   0.00012   0.00040   0.00061   0.00107   2.18472
   A21        2.18418   0.00000  -0.00031   0.00027   0.00004   2.18423
   A22        1.90538  -0.00031  -0.00085   0.00010  -0.00093   1.90445
   A23        2.17137  -0.00001   0.00045  -0.00086  -0.00036   2.17100
   A24        2.20639   0.00032   0.00046   0.00084   0.00133   2.20773
   A25        1.86424   0.00049   0.00221   0.00043   0.00267   1.86692
   A26        2.01611  -0.00046   0.00023  -0.00543  -0.00678   2.00933
   A27        2.36064   0.00001   0.00114   0.01264   0.01435   2.37499
   A28        1.94205   0.00083  -0.00128   0.00373   0.00244   1.94449
   A29        1.91861  -0.00063   0.00236  -0.00293  -0.00058   1.91803
   A30        1.94550   0.00001   0.00141   0.00115   0.00255   1.94806
   A31        1.87836  -0.00023   0.00248  -0.00235   0.00013   1.87849
   A32        1.90482  -0.00034   0.00030   0.00034   0.00063   1.90545
   A33        1.87196   0.00034  -0.00537  -0.00021  -0.00557   1.86639
   A34        1.95645  -0.00055   0.00526  -0.00131   0.00357   1.96002
   A35        1.91562  -0.00013   0.00128   0.00107   0.00245   1.91806
   A36        1.90560   0.00066  -0.00240   0.00142  -0.00086   1.90474
   A37        1.91254   0.00045  -0.00253   0.00305   0.00060   1.91313
   A38        1.91258  -0.00025  -0.00194  -0.00412  -0.00594   1.90664
   A39        1.85846  -0.00015   0.00006  -0.00006  -0.00005   1.85841
   A40        2.26594   0.00028  -0.00308  -0.00040  -0.00409   2.26185
   A41        2.19175  -0.00064   0.00304  -0.00110   0.00257   2.19432
   A42        1.82546   0.00036   0.00006   0.00154   0.00155   1.82701
   A43        1.91250  -0.00062  -0.00082  -0.00171  -0.00260   1.90990
   A44        2.23294   0.00024   0.00059   0.00226   0.00249   2.23543
   A45        2.13725   0.00040   0.00066   0.00029   0.00059   2.13784
   A46        1.91500   0.00016   0.00013  -0.00042  -0.00048   1.91452
   A47        2.18422   0.00013   0.00125   0.00187   0.00317   2.18739
   A48        2.18397  -0.00029  -0.00130  -0.00144  -0.00269   2.18128
   A49        1.90245  -0.00024  -0.00040  -0.00012  -0.00103   1.90142
   A50        2.17556  -0.00007   0.00039  -0.00109  -0.00071   2.17485
   A51        2.20517   0.00031   0.00003   0.00127   0.00127   2.20645
   A52        1.86928   0.00035   0.00103   0.00104   0.00198   1.87126
   A53        1.98183  -0.00001  -0.00430  -0.00536  -0.01085   1.97098
   A54        2.42984  -0.00036   0.00454   0.00388   0.00942   2.43925
   A55        1.94643   0.00002   0.00000   0.00005   0.00005   1.94648
   A56        1.94823  -0.00004   0.00007  -0.00059  -0.00052   1.94771
   A57        1.91497   0.00001  -0.00040   0.00034  -0.00006   1.91491
   A58        1.89746  -0.00001  -0.00019  -0.00023  -0.00042   1.89705
   A59        1.87762   0.00002   0.00036   0.00063   0.00099   1.87861
   A60        1.87646   0.00001   0.00017  -0.00017   0.00000   1.87646
   A61        1.98687  -0.00029   0.00122   0.00062   0.00148   1.98835
   A62        1.90801   0.00002  -0.00068  -0.00087  -0.00151   1.90650
   A63        1.90602   0.00015   0.00043   0.00026   0.00086   1.90688
   A64        1.90362   0.00008  -0.00090  -0.00058  -0.00136   1.90226
   A65        1.89931   0.00009  -0.00062   0.00052   0.00001   1.89932
   A66        1.85545  -0.00004   0.00050   0.00000   0.00046   1.85591
   A67        2.31953  -0.00028   0.00099   0.00076   0.00137   2.32090
   A68        2.13356   0.00015  -0.00155  -0.00100  -0.00222   2.13134
   A69        1.83006   0.00013   0.00056   0.00027   0.00088   1.83094
   A70        1.90161   0.00006  -0.00067   0.00011  -0.00050   1.90111
   A71        2.24750  -0.00011   0.00001  -0.00056  -0.00059   2.24691
   A72        2.13408   0.00006   0.00067   0.00045   0.00109   2.13517
   A73        1.91588  -0.00020   0.00007  -0.00068  -0.00068   1.91520
   A74        2.18344   0.00001  -0.00048  -0.00064  -0.00110   2.18234
   A75        2.18384   0.00019   0.00046   0.00131   0.00179   2.18563
   A76        1.89916  -0.00026  -0.00054   0.00013  -0.00048   1.89868
   A77        2.17497   0.00011   0.00040   0.00003   0.00046   2.17543
   A78        2.20903   0.00015   0.00014  -0.00018   0.00000   2.20903
   A79        1.87807   0.00027   0.00058   0.00017   0.00078   1.87885
   A80        2.23628   0.00061   0.00514   0.00083   0.00555   2.24183
   A81        2.16663  -0.00087  -0.00520  -0.00079  -0.00570   2.16093
   A82        1.96150  -0.00025   0.00136   0.00424   0.00532   1.96682
   A83        2.09071  -0.00070  -0.00203   0.00146  -0.00080   2.08992
   A84        2.03001   0.00212   0.00947   0.00592   0.01517   2.04518
   A85        2.73970   0.00006   0.00158   0.01001   0.01043   2.75013
   A86        1.63785   0.00086   0.00093   0.00675   0.00622   1.64407
   A87        1.53619  -0.00077  -0.00190  -0.00718  -0.00956   1.52663
   A88        1.65962  -0.00085  -0.00176  -0.00602  -0.00605   1.65357
   A89        1.52863   0.00078  -0.00750  -0.00553  -0.01189   1.51675
   A90        2.93421  -0.00009   0.02520   0.02501   0.05019   2.98440
    D1       -3.13090   0.00003  -0.00106   0.00173   0.00070  -3.13020
    D2        1.03359   0.00006  -0.00055   0.00125   0.00076   1.03435
    D3       -0.99537  -0.00002  -0.00107   0.00064  -0.00052  -0.99589
    D4        1.08073   0.00004   0.00093   0.00366   0.00461   1.08534
    D5       -1.03797   0.00007   0.00144   0.00318   0.00468  -1.03329
    D6       -3.06693  -0.00001   0.00092   0.00257   0.00340  -3.06353
    D7       -1.04213  -0.00004  -0.00154   0.00005  -0.00146  -1.04359
    D8        3.12236  -0.00001  -0.00103  -0.00043  -0.00140   3.12096
    D9        1.09340  -0.00009  -0.00155  -0.00105  -0.00268   1.09072
   D10       -0.58496   0.00051   0.07343   0.19244   0.26590  -0.31906
   D11        2.53204   0.00053   0.08171   0.21530   0.29687   2.82891
   D12        1.52802   0.00057   0.07362   0.19337   0.26700   1.79501
   D13       -1.63817   0.00060   0.08190   0.21623   0.29797  -1.34020
   D14       -2.72240   0.00062   0.07374   0.19357   0.26750  -2.45490
   D15        0.39459   0.00065   0.08202   0.21643   0.29847   0.69306
   D16        3.11354  -0.00005   0.01009   0.01451   0.02409   3.13763
   D17        0.00951  -0.00006   0.01450   0.01659   0.03098   0.04049
   D18       -0.00726  -0.00008   0.00308  -0.00486  -0.00207  -0.00933
   D19       -3.11129  -0.00009   0.00748  -0.00278   0.00482  -3.10647
   D20       -3.11091  -0.00001  -0.00754  -0.00873  -0.01601  -3.12692
   D21        0.03377   0.00003  -0.00813  -0.01299  -0.02105   0.01271
   D22        0.01124   0.00001  -0.00103   0.00930   0.00849   0.01973
   D23       -3.12727   0.00005  -0.00162   0.00504   0.00344  -3.12382
   D24        0.00078   0.00013  -0.00404  -0.00126  -0.00508  -0.00431
   D25       -2.88072   0.00001  -0.01448  -0.02645  -0.04038  -2.92109
   D26        3.10743   0.00013  -0.00815  -0.00321  -0.01155   3.09589
   D27        0.22594   0.00002  -0.01860  -0.02841  -0.04684   0.17910
   D28       -0.01125   0.00008  -0.00148  -0.01051  -0.01207  -0.02332
   D29        3.12082   0.00001   0.00217  -0.00220  -0.00023   3.12058
   D30        3.12726   0.00003  -0.00088  -0.00625  -0.00703   3.12023
   D31       -0.02386  -0.00003   0.00276   0.00206   0.00481  -0.01905
   D32        0.00637  -0.00012   0.00332   0.00714   0.01040   0.01677
   D33        2.81198  -0.00005   0.01665   0.03485   0.05117   2.86315
   D34       -3.12545  -0.00005  -0.00042  -0.00136  -0.00174  -3.12720
   D35       -0.31985   0.00002   0.01292   0.02634   0.03903  -0.28081
   D36        0.55010  -0.00023  -0.03850  -0.08934  -0.12825   0.42184
   D37        2.51643  -0.00030  -0.03931  -0.07802  -0.11759   2.39884
   D38       -0.83027  -0.00038  -0.01397  -0.05281  -0.06723  -0.89750
   D39       -2.23423  -0.00045  -0.05299  -0.11996  -0.17310  -2.40733
   D40       -0.26790  -0.00051  -0.05380  -0.10864  -0.16244  -0.43034
   D41        2.66859  -0.00060  -0.02845  -0.08343  -0.11208   2.55651
   D42       -1.06214  -0.00022   0.00451  -0.00052   0.00399  -1.05815
   D43        1.06741  -0.00012   0.00571   0.00323   0.00892   1.07633
   D44        3.09842   0.00001   0.00514   0.00458   0.00974   3.10817
   D45       -3.14125  -0.00004   0.00072   0.00195   0.00266  -3.13859
   D46       -1.01170   0.00006   0.00192   0.00570   0.00759  -1.00410
   D47        1.01932   0.00018   0.00134   0.00704   0.00841   1.02773
   D48        1.06861  -0.00006   0.00498   0.00338   0.00836   1.07698
   D49       -3.08502   0.00004   0.00618   0.00713   0.01329  -3.07172
   D50       -1.05401   0.00017   0.00561   0.00847   0.01412  -1.03989
   D51       -0.04291  -0.00010  -0.03532  -0.09770  -0.13304  -0.17596
   D52        3.10865   0.00001  -0.03669  -0.10450  -0.14122   2.96743
   D53       -2.17423   0.00013  -0.03872  -0.10033  -0.13901  -2.31323
   D54        0.97734   0.00024  -0.04009  -0.10713  -0.14718   0.83015
   D55        2.07571   0.00019  -0.03620  -0.09963  -0.13588   1.93982
   D56       -1.05592   0.00030  -0.03757  -0.10643  -0.14406  -1.19998
   D57       -3.12025  -0.00043   0.00355  -0.02184  -0.01831  -3.13855
   D58       -0.01230   0.00003   0.01447   0.00661   0.02109   0.00880
   D59        0.01296  -0.00052   0.00473  -0.01613  -0.01143   0.00153
   D60        3.12092  -0.00007   0.01564   0.01232   0.02797  -3.13430
   D61        3.12437   0.00013   0.00135  -0.00754  -0.00612   3.11824
   D62       -0.01749  -0.00001  -0.00772   0.00405  -0.00366  -0.02115
   D63       -0.00932   0.00022   0.00029  -0.01293  -0.01261  -0.02192
   D64        3.13201   0.00008  -0.00878  -0.00134  -0.01014   3.12187
   D65       -0.01217   0.00064  -0.00813   0.03972   0.03162   0.01946
   D66        3.07171   0.00032   0.00537   0.03423   0.03951   3.11122
   D67       -3.12232   0.00022  -0.01833   0.01308  -0.00519  -3.12751
   D68       -0.03844  -0.00010  -0.00484   0.00759   0.00269  -0.03574
   D69        0.00206   0.00017  -0.00543   0.03850   0.03304   0.03510
   D70       -3.13756  -0.00008  -0.00817   0.00818  -0.00004  -3.13760
   D71       -3.13927   0.00031   0.00367   0.02691   0.03059  -3.10869
   D72        0.00430   0.00006   0.00093  -0.00342  -0.00249   0.00180
   D73        0.00604  -0.00049   0.00817  -0.04723  -0.03909  -0.03305
   D74       -3.05451  -0.00007  -0.00996  -0.03896  -0.04906  -3.10357
   D75       -3.13757  -0.00023   0.01098  -0.01626  -0.00526   3.14036
   D76        0.08506   0.00019  -0.00715  -0.00799  -0.01523   0.06983
   D77       -0.26139   0.00046   0.02099   0.07469   0.09555  -0.16585
   D78       -2.22364   0.00020   0.02127   0.06084   0.08252  -2.14111
   D79        1.12048   0.00030  -0.00242   0.03777   0.03492   1.15540
   D80        2.79569   0.00003   0.04017   0.06628   0.10634   2.90203
   D81        0.83345  -0.00023   0.04046   0.05243   0.09331   0.92676
   D82       -2.10562  -0.00013   0.01677   0.02937   0.04571  -2.05991
   D83       -1.06083  -0.00001  -0.00149   0.00275   0.00122  -1.05961
   D84        3.08892   0.00007  -0.00067   0.00371   0.00308   3.09200
   D85        1.06557   0.00002  -0.00114   0.00404   0.00289   1.06846
   D86        1.06550  -0.00004  -0.00168   0.00207   0.00035   1.06585
   D87       -1.06794   0.00004  -0.00086   0.00303   0.00221  -1.06573
   D88       -3.09129  -0.00001  -0.00133   0.00336   0.00202  -3.08927
   D89       -3.13941  -0.00005  -0.00169   0.00171  -0.00001  -3.13942
   D90        1.01034   0.00003  -0.00087   0.00267   0.00185   1.01219
   D91       -1.01301  -0.00002  -0.00133   0.00300   0.00166  -1.01135
   D92       -0.04489  -0.00001  -0.01012  -0.02080  -0.03083  -0.07572
   D93        3.08693   0.00006  -0.00995  -0.01585  -0.02563   3.06130
   D94        2.09096  -0.00012  -0.01082  -0.02192  -0.03277   2.05819
   D95       -1.06041  -0.00005  -0.01064  -0.01697  -0.02757  -1.08797
   D96       -2.17500  -0.00007  -0.01105  -0.02195  -0.03295  -2.20795
   D97        0.95682   0.00000  -0.01087  -0.01699  -0.02775   0.92907
   D98        3.13306   0.00026  -0.00022   0.00474   0.00471   3.13778
   D99       -0.01145   0.00008   0.00211   0.00582   0.00793  -0.00353
   D100       0.00002   0.00020  -0.00036   0.00041   0.00017   0.00019
   D101       3.13869   0.00002   0.00197   0.00149   0.00338  -3.14111
   D102      -3.13346  -0.00014  -0.00111  -0.00235  -0.00360  -3.13706
   D103       0.00017  -0.00011   0.00291  -0.00459  -0.00174  -0.00158
   D104       0.00073  -0.00009  -0.00097   0.00141   0.00034   0.00107
   D105       3.13435  -0.00006   0.00305  -0.00083   0.00220   3.13655
   D106      -0.00077  -0.00024   0.00156  -0.00210  -0.00062  -0.00139
   D107      -3.07268  -0.00024  -0.00555  -0.00535  -0.01122  -3.08390
   D108      -3.13966  -0.00007  -0.00058  -0.00309  -0.00359   3.13993
   D109       0.07161  -0.00008  -0.00769  -0.00633  -0.01418   0.05743
   D110      -0.00124  -0.00006   0.00199  -0.00278  -0.00075  -0.00198
   D111       3.13280  -0.00002   0.00288  -0.00536  -0.00242   3.13038
   D112      -3.13486  -0.00008  -0.00202  -0.00053  -0.00259  -3.13745
   D113      -0.00082  -0.00005  -0.00112  -0.00311  -0.00426  -0.00508
   D114       0.00122   0.00018  -0.00216   0.00297   0.00084   0.00205
   D115       3.07659   0.00026   0.00521   0.00613   0.01137   3.08796
   D116      -3.13263   0.00014  -0.00307   0.00561   0.00255  -3.13009
   D117      -0.05726   0.00022   0.00430   0.00877   0.01308  -0.04418
   D118      -1.70604   0.00029   0.00794   0.02100   0.02984  -1.67621
   D119       1.06472   0.00036   0.00931   0.03220   0.04128   1.10600
   D120       2.85503   0.00001  -0.00414   0.00399  -0.00015   2.85488
   D121       1.51582   0.00023  -0.00062   0.01721   0.01734   1.53316
   D122      -1.99660   0.00030   0.00075   0.02841   0.02879  -1.96782
   D123      -0.20630  -0.00005  -0.01271   0.00020  -0.01264  -0.21894
   D124      -0.78440   0.00107   0.04051   0.08787   0.12823  -0.65617
   D125       2.75178   0.00101   0.03736   0.07523   0.11274   2.86452
   D126       0.94817   0.00151   0.05166   0.10502   0.15686   1.10503
   D127       3.04506  -0.00062   0.02709   0.06887   0.09569   3.14075
   D128       0.29805  -0.00068   0.02393   0.05623   0.08020   0.37826
   D129      -1.50556  -0.00018   0.03823   0.08602   0.12432  -1.38123
         Item               Value     Threshold  Converged?
 Maximum Force            0.003695     0.000450     NO 
 RMS     Force            0.000558     0.000300     NO 
 Maximum Displacement     0.513668     0.001800     NO 
 RMS     Displacement     0.110611     0.001200     NO 
 Predicted change in Energy=-9.142334D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384214   -2.648135    3.075850
      2          6           0       -2.657624   -3.718037    2.223395
      3          6           0       -1.684333   -3.102616    1.253088
      4          6           0       -1.597972   -1.805183    0.788403
      5          7           0       -0.639449   -3.781063    0.609726
      6          6           0        0.053924   -2.911053   -0.184961
      7          7           0       -0.515017   -1.696733   -0.108729
      8          6           0       -2.046016    4.208498    2.700645
      9          6           0       -0.926380    4.824327    1.838086
     10          6           0       -0.367074    3.844140    0.844441
     11          6           0       -0.575775    2.482448    0.737577
     12          7           0        0.513789    4.152629   -0.204951
     13          6           0        0.835474    3.011410   -0.887404
     14          7           0        0.164245    1.978722   -0.351118
     15          6           0        5.226607    0.279539    2.435483
     16          6           0        5.312899   -0.322433    1.018478
     17          6           0        3.994679   -0.358789    0.288496
     18          6           0        2.697643   -0.029658    0.659627
     19          7           0        3.891738   -0.783662   -1.045762
     20          6           0        2.591626   -0.710212   -1.453669
     21          7           0        1.840759   -0.254221   -0.430878
     22          1           0       -4.071949   -3.135317    3.774129
     23          1           0       -3.983963   -1.974574    2.452323
     24          1           0       -2.673369   -2.053847    3.659735
     25          1           0       -3.404904   -4.304540    1.671025
     26          1           0       -2.131524   -4.423532    2.878804
     27          1           0       -2.202822   -0.961403    1.062988
     28          1           0       -0.428638   -4.767143    0.718604
     29          1           0        0.915078   -3.178558   -0.772028
     30          1           0       -2.884029    3.877120    2.087481
     31          1           0       -2.425557    4.953845    3.405377
     32          1           0       -1.680934    3.368081    3.292861
     33          1           0       -1.303328    5.703993    1.312741
     34          1           0       -0.122513    5.173860    2.490819
     35          1           0       -1.196330    1.855924    1.353761
     36          1           0        0.862404    5.080001   -0.425106
     37          1           0        1.498037    2.972075   -1.735691
     38          1           0        4.876564    1.318814    2.410628
     39          1           0        4.556729   -0.301699    3.080932
     40          1           0        6.217557    0.274469    2.899729
     41          1           0        5.714722   -1.344162    1.082744
     42          1           0        6.033136    0.256278    0.421771
     43          1           0        2.340986    0.340331    1.605480
     44          1           0        4.669026   -1.092937   -1.620426
     45          1           0        2.243130   -0.970219   -2.440549
     46          8           0       -1.896365    0.418532   -0.995928
     47          1           0       -2.423261   -0.281509   -1.426680
     48          1           0       -2.131762    1.312330   -1.307684
     49         28           0       -0.010687    0.088811   -0.558597
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.548969   0.000000
     3  C    2.533498   1.505834   0.000000
     4  C    3.022192   2.615545   1.380842   0.000000
     5  N    3.859926   2.584750   1.402136   2.203360   0.000000
     6  C    4.745820   3.715359   2.264115   2.213402   1.367191
     7  N    4.390787   3.757026   2.279990   1.410461   2.208188
     8  C    6.996068   7.964408   7.461811   6.326276   8.377556
     9  C    7.963083   8.724543   7.984556   6.745611   8.697351
    10  C    7.498797   8.020889   7.082343   5.782136   7.633675
    11  C    6.299026   6.707292   5.717307   4.408089   6.265139
    12  N    8.497557   8.826217   7.719857   6.398579   8.058357
    13  C    8.095900   8.195381   6.950715   5.650624   7.110167
    14  N    6.763392   6.858872   5.640098   4.326875   5.894426
    15  C    9.117433   8.842324   7.784480   7.323512   7.364271
    16  C    9.234796   8.747068   7.532976   7.071890   6.896350
    17  C    8.213313   7.699449   6.380455   5.798251   5.769774
    18  C    7.048655   6.687929   5.384885   4.649880   5.021126
    19  N    8.567580   7.886196   6.461797   5.877464   5.679499
    20  C    7.744854   7.079720   5.597674   4.876329   4.911982
    21  N    6.732631   6.267268   4.834809   3.964468   4.435415
    22  H    1.094495   2.178223   3.472381   4.099315   4.713013
    23  H    1.096434   2.202554   2.828240   2.913808   4.224256
    24  H    1.095171   2.198374   2.805363   3.076177   4.052488
    25  H    2.172013   1.098875   2.140013   3.207929   3.008010
    26  H    2.181765   1.097299   2.141904   3.392670   2.790657
    27  H    2.879647   3.025297   2.211280   1.073873   3.255773
    28  H    4.333848   2.886762   2.152462   3.185188   1.014224
    29  H    5.794086   4.693378   3.296028   3.261369   2.165366
    30  H    6.618611   7.599747   7.131073   5.969097   8.116013
    31  H    7.669270   8.755140   8.371877   7.295060   9.343685
    32  H    6.256446   7.232618   6.784586   5.748204   7.706761
    33  H    8.786164   9.562325   8.815049   7.533224   9.534214
    34  H    8.494973   9.250089   8.513009   7.333637   9.164953
    35  H    5.295184   5.827580   4.983513   3.726211   5.713084
    36  H    9.487600   9.839240   8.732550   7.411600   9.046816
    37  H    8.864202   8.814845   7.480785   6.227240   7.461548
    38  H    9.188017   9.064707   7.995893   7.369572   7.725179
    39  H    8.280361   8.028302   7.080749   6.737693   6.724069
    40  H   10.038259   9.755325   8.749628   8.358537   8.289148
    41  H    9.405501   8.776819   7.607049   7.333122   6.821856
    42  H   10.206186   9.724728   8.457694   7.913144   7.801207
    43  H    6.623506   6.468252   5.308603   4.559193   5.182703
    44  H    9.451367   8.680203   7.256795   6.751668   6.354487
    45  H    8.056864   7.302073   5.797847   5.086979   5.051166
    46  O    5.310133   5.296674   4.183480   2.866667   4.668464
    47  H    5.176594   5.018735   3.960532   2.812343   4.424456
    48  H    6.038981   6.168439   5.123426   3.794390   5.643235
    49  Ni   5.663988   5.407204   4.033423   2.814444   4.090996
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.343160   0.000000
     8  C    7.963948   6.716270   0.000000
     9  C    8.055421   6.817882   1.541699   0.000000
    10  C    6.846134   5.624206   2.529248   1.503635   0.000000
    11  C    5.507945   4.264444   2.999081   2.611214   1.381731
    12  N    7.078664   5.939927   3.872752   2.588294   1.404389
    13  C    6.014966   4.959512   4.755007   3.717404   2.266903
    14  N    4.893841   3.745546   4.378403   3.752272   2.278475
    15  C    6.618403   6.583685   8.270313   7.672759   6.821076
    16  C    5.983815   6.092939   8.804127   8.129545   7.046469
    17  C    4.718873   4.720724   7.947866   7.313190   6.082646
    18  C    4.000627   3.700093   6.680570   6.171181   4.942971
    19  N    4.471643   4.596870   8.614764   7.936018   6.567108
    20  C    3.590717   3.526091   7.934719   7.337789   5.897232
    21  N    3.211233   2.781061   6.695470   6.212641   4.826752
    22  H    5.722545   5.458744   7.693399   8.774896   8.427455
    23  H    4.912921   4.320853   6.484419   7.480050   7.037372
    24  H    4.791098   4.357446   6.366349   7.326640   6.930450
    25  H    4.165331   4.280144   8.682079   9.460824   8.735711
    26  H    4.055913   4.355903   8.634292   9.383942   8.695190
    27  H    3.232864   2.182273   5.425347   5.975345   5.148882
    28  H    2.119992   3.181094   9.333087   9.669399   8.612422
    29  H    1.076008   2.163549   8.683095   8.616834   7.319507
    30  H    7.737885   6.442313   1.089975   2.189015   2.807365
    31  H    8.994163   7.760753   1.093728   2.172719   3.468024
    32  H    7.384613   6.211483   1.091011   2.192344   2.819152
    33  H    8.848969   7.577120   2.171260   1.091737   2.134227
    34  H    8.518025   7.356409   2.162364   1.092903   2.130381
    35  H    5.162836   3.901850   2.840891   3.019744   2.213612
    36  H    8.035437   6.922536   4.357608   2.896059   2.156552
    37  H    6.253113   5.338273   5.811207   4.698991   3.300942
    38  H    6.920023   6.671568   7.507097   6.803718   6.027102
    39  H    6.144106   6.151639   8.005169   7.608238   6.814229
    40  H    7.592973   7.633086   9.154390   8.536049   7.766861
    41  H    6.008898   6.352445   9.678775   9.095330   7.997719
    42  H    6.793459   6.853757   9.278254   8.444399   7.349428
    43  H    4.359797   3.904471   5.950453   5.553018   4.493268
    44  H    5.163843   5.433608   9.584814   8.847819   7.470784
    45  H    3.694203   3.684098   8.464500   7.869516   6.386109
    46  O    3.943023   2.677608   5.296309   5.327620   4.178574
    47  H    3.820054   2.716845   6.110424   6.242508   5.138762
    48  H    4.886173   3.620195   4.945892   4.866512   3.762424
    49  Ni   3.023734   1.909161   5.633563   5.385878   4.024677
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205677   0.000000
    13  C    2.216300   1.368066   0.000000
    14  N    1.409478   2.206676   1.343352   0.000000
    15  C    6.434543   6.647057   6.147093   6.023279   0.000000
    16  C    6.528610   6.674909   5.898664   5.803426   1.541986
    17  C    5.400311   5.719526   4.766714   4.532691   2.556299
    18  C    4.126987   4.796690   3.887039   3.387226   3.105629
    19  N    5.814332   6.040238   4.875285   4.691216   3.877028
    20  C    5.002707   5.433593   4.153938   3.786577   4.800858
    21  N    3.833313   4.607843   3.447225   2.793402   4.468209
    22  H    7.280328   9.485580   9.143027   7.817698   9.995818
    23  H    5.866954   8.051925   7.696803   6.379299   9.482400
    24  H    5.789377   7.975846   7.658021   6.356147   8.327852
    25  H    7.412051   9.507846   8.834562   7.503816   9.803120
    26  H    7.395794   9.489877   8.846794   7.529396   8.743999
    27  H    3.822733   5.927982   5.368288   4.030761   7.656376
    28  H    7.251109   9.016842   8.042582   6.855837   7.771645
    29  H    6.045540   7.364029   6.191555   5.228619   6.390293
    30  H    3.015856   4.108080   4.840878   4.340813   8.879534
    31  H    4.080030   4.723999   5.730213   5.446989   9.019171
    32  H    2.921506   4.203214   4.892252   4.314347   7.615006
    33  H    3.352386   2.830553   4.082292   4.335878   8.563019
    34  H    3.243917   2.952112   4.123872   4.285761   7.250553
    35  H    1.075780   3.260206   3.238239   2.184687   6.701435
    36  H    3.188647   1.014899   2.119791   3.179754   7.090393
    37  H    3.264581   2.169244   1.077093   2.163977   6.208920
    38  H    5.820751   5.822848   5.483822   5.501697   1.096923
    39  H    6.291692   6.854445   6.369624   6.022724   1.096894
    40  H    7.463205   7.563870   7.127414   7.079200   1.094318
    41  H    7.371054   7.676104   6.830779   6.626108   2.169001
    42  H    6.980922   6.785095   6.026639   6.165067   2.169347
    43  H    3.721481   4.598905   3.951671   3.354222   3.003233
    44  H    6.771374   6.839995   5.663842   5.598151   4.317985
    45  H    5.474269   5.850820   4.499681   4.169381   5.851387
    46  O    3.001458   4.514197   3.767989   2.663847   7.907631
    47  H    3.966948   5.457148   4.664063   3.600092   8.587873
    48  H    2.823715   4.035129   3.444996   2.575023   8.320070
    49  Ni   2.780088   4.112755   3.060341   1.909295   6.035739
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.507283   0.000000
    18  C    2.655948   1.388657   0.000000
    19  N    2.548239   1.404051   2.214213   0.000000
    20  C    3.696919   2.264331   2.222704   1.364578   0.000000
    21  N    3.763116   2.273280   1.404948   2.205653   1.348269
    22  H   10.177491   9.215706   8.072956   9.601143   8.809895
    23  H    9.550766   8.423279   7.186120   8.699513   7.752016
    24  H    8.588045   7.661680   6.476555   8.176534   7.461396
    25  H    9.606409   8.499068   7.519217   8.545086   7.657759
    26  H    8.700533   7.795011   6.895776   8.057950   7.407240
    27  H    7.542965   6.274711   5.004538   6.451517   5.420645
    28  H    7.267092   6.259737   5.676343   6.135695   5.504493
    29  H    5.541137   4.308103   3.891368   3.830269   3.060748
    30  H    9.271928   8.276225   6.961088   8.800632   7.972839
    31  H    9.665407   8.897104   7.656476   9.624959   8.992441
    32  H    8.228391   7.424847   6.135999   8.192393   7.577387
    33  H    8.954265   8.116359   7.022042   8.639497   7.997857
    34  H    7.868972   7.239592   6.195413   8.007102   7.586029
    35  H    6.872243   5.743372   4.381811   6.213982   5.367992
    36  H    7.146827   6.316709   5.536548   6.629074   6.129822
    37  H    5.743902   4.628737   4.023307   4.506814   3.851586
    38  H    2.195942   2.845262   3.103559   4.163763   4.926528
    39  H    2.196802   2.849010   3.064788   4.207625   4.958943
    40  H    2.171129   3.487225   4.183342   4.700636   5.750569
    41  H    1.099783   2.135494   3.318089   2.857965   4.072960
    42  H    1.099866   2.133395   3.356166   2.796554   4.036752
    43  H    3.100983   2.226638   1.076445   3.270669   3.244203
    44  H    2.823485   2.153533   3.196179   1.014922   2.118933
    45  H    4.669902   3.299918   3.271441   2.167520   1.078419
    46  O    7.521991   6.079340   4.903737   5.911843   4.650339
    47  H    8.113486   6.643625   5.535319   6.346374   5.033250
    48  H    7.969094   6.547802   5.384644   6.383129   5.140271
    49  Ni   5.567482   4.118358   2.972062   4.028332   2.865594
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.806595   0.000000
    23  H    6.723084   1.761317   0.000000
    24  H    6.352097   1.771634   1.783756   0.000000
    25  H    6.952702   2.497014   2.524772   3.091234   0.000000
    26  H    6.642002   2.495267   3.100131   2.553205   1.759087
    27  H    4.368328   3.945862   2.475728   2.856211   3.604341
    28  H    5.180535   5.027207   4.841958   4.588141   3.158998
    29  H    3.086263   6.748322   5.987204   5.812267   5.089065
    30  H    6.762672   7.309598   5.965341   6.139441   8.208795
    31  H    7.748694   8.263240   7.165189   7.016685   9.470205
    32  H    6.276116   6.945701   5.878301   5.524205   8.029417
    33  H    6.958865   9.584211   8.212481   8.220066  10.233070
    34  H    6.469529   9.289099   8.124801   7.753257  10.064105
    35  H    4.106283   6.248188   4.863173   4.773413   6.552082
    36  H    5.423203  10.462929   9.029613   8.948710  10.520137
    37  H    3.496996   9.933937   8.488883   8.471786   9.412421
    38  H    4.445751  10.088325   9.452887   8.362811  10.037521
    39  H    4.439770   9.108458   8.725657   7.461861   9.022094
    40  H    5.525289  10.874978  10.456069   9.222106  10.727012
    41  H    4.299606  10.306829   9.815174   8.803670   9.606117
    42  H    4.308554  11.173807  10.461458   9.572059  10.556433
    43  H    2.179558   7.609791   6.788292   5.924172   7.388801
    44  H    3.180812  10.472688   9.604103   9.094736   9.291738
    45  H    2.171021   9.120861   7.982832   7.909468   7.740996
    46  O    3.839007   6.333755   4.687798   5.328376   5.629896
    47  H    4.378839   6.157176   4.510978   5.392157   5.171477
    48  H    4.359334   7.026430   5.326541   6.024927   6.484044
    49  Ni   1.887283   6.757320   5.395379   5.429105   5.982763
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.910065   0.000000
    28  H    2.772066   4.213072   0.000000
    29  H    4.915314   4.243154   2.559523   0.000000
    30  H    8.372174   4.992489   9.089887   8.508385   0.000000
    31  H    9.396752   6.366047  10.281247   9.733783   1.762493
    32  H    7.815608   4.897871   8.624205   8.131488   1.777498
    33  H   10.281305   6.730451  10.524389   9.389744   2.536987
    34  H    9.813083   6.633841  10.102375   9.026941   3.077367
    35  H    6.529312   3.005813   6.697596   5.858587   2.733479
    36  H   10.497456   6.936036   9.997054   8.266011   4.668595
    37  H    9.442578   6.082862   8.344527   6.252902   5.885428
    38  H    9.072322   7.558652   8.249059   6.785943   8.177785
    39  H    7.858950   7.085113   7.097511   6.031852   8.591528
    40  H    9.580126   8.706536   8.622474   7.315837   9.822307
    41  H    8.618116   7.926814   7.042035   5.462761  10.109886
    42  H    9.726217   8.350144   8.190078   6.278357   9.767339
    43  H    6.657259   4.757625   5.877385   4.479770   6.327874
    44  H    8.808145   7.378368   6.705000   4.377411   9.772343
    45  H    7.704446   5.660506   5.615623   3.069926   8.383765
    46  O    6.205999   2.497453   5.655533   4.570930   4.737587
    47  H    5.981526   2.590231   5.357394   4.468330   5.464049
    48  H    7.101183   3.285574   6.630721   5.453278   4.321019
    49  Ni   6.055982   2.921976   5.038473   3.402690   5.441425
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.755497   0.000000
    33  H    2.490230   3.085441   0.000000
    34  H    2.487737   2.516502   1.750210   0.000000
    35  H    3.913724   2.506305   3.849774   3.668062   0.000000
    36  H    5.049674   4.818975   2.846028   3.079203   4.218700
    37  H    6.764066   5.962299   4.960238   5.033630   4.248544
    38  H    8.217296   6.926660   7.656776   6.313365   6.187527
    39  H    8.745189   7.240210   8.575261   7.226706   6.382487
    40  H    9.841527   8.491829   9.410737   8.022950   7.736714
    41  H   10.551003   9.043538   9.948990   8.862313   7.620803
    42  H   10.125143   8.799622   9.181238   8.145894   7.462751
    43  H    6.873433   5.309460   6.491193   5.496877   3.856552
    44  H   10.590344   9.184937   9.511611   8.895725   7.207217
    45  H    9.542852   8.190917   8.438581   8.225835   5.849253
    46  O    6.341971   5.209603   5.798081   6.157686   2.842039
    47  H    7.124445   6.012040   6.677193   7.099387   3.715486
    48  H    5.963212   5.059088   5.180698   5.777294   2.872947
    49  Ni   6.724079   5.327012   6.058307   5.930359   2.861040
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562228   0.000000
    38  H    6.188812   5.598185   0.000000
    39  H    7.409658   6.578225   1.782600   0.000000
    40  H    7.926243   7.144093   1.768654   1.767244   0.000000
    41  H    8.190755   6.659873   3.091476   2.533857   2.484803
    42  H    7.121936   5.709406   2.534205   3.092289   2.484878
    43  H    5.364136   4.335904   2.834580   2.738371   4.087446
    44  H    7.350124   5.156819   4.702022   4.768798   4.969864
    45  H    6.524843   4.073533   5.975664   6.023820   6.772288
    46  O    5.446645   4.311589   7.634638   7.666938   9.001812
    47  H    6.367459   5.104692   8.400798   8.308985   9.679394
    48  H    4.892783   4.014148   7.933632   8.160941   9.406945
    49  Ni   5.068736   3.460493   5.849310   5.853201   7.126395
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760591   0.000000
    43  H    3.806949   3.878170   0.000000
    44  H    2.909247   2.802096   4.228534   0.000000
    45  H    4.960381   4.905234   4.254112   2.563715   0.000000
    46  O    8.084343   8.056871   4.972784   6.766010   4.599019
    47  H    8.582144   8.672752   5.681438   7.141183   4.824671
    48  H    8.621972   8.412599   5.425568   7.220377   5.062913
    49  Ni   6.125987   6.125109   3.205754   4.942037   3.121375
                   46         47         48         49
    46  O    0.000000
    47  H    0.976332   0.000000
    48  H    0.975438   1.624640   0.000000
    49  Ni   1.963607   2.590602   2.560681   0.000000
 Stoichiometry    C15H26N6NiO(2+)
 Framework group  C1[X(C15H26N6NiO)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.632573    1.954280    1.877341
      2          6           0       -5.047505    0.635749    1.178334
      3          6           0       -3.910039    0.023952    0.404116
      4          6           0       -2.733665    0.594218   -0.040478
      5          7           0       -3.846731   -1.307307   -0.031464
      6          6           0       -2.665740   -1.521868   -0.686012
      7          7           0       -1.967428   -0.375033   -0.720795
      8          6           0        1.853902    4.571653    1.736036
      9          6           0        3.060162    3.856996    1.094912
     10          6           0        2.643686    2.702844    0.225774
     11          6           0        1.404491    2.107774    0.086243
     12          7           0        3.482755    1.985495   -0.642374
     13          6           0        2.772157    0.986443   -1.249458
     14          7           0        1.493118    1.052732   -0.844166
     15          6           0        2.536299   -3.596056    2.840998
     16          6           0        2.221839   -4.220658    1.466695
     17          6           0        1.550861   -3.274340    0.504318
     18          6           0        1.086598   -1.971315    0.626610
     19          7           0        1.273583   -3.633302   -0.824450
     20          6           0        0.671939   -2.590820   -1.467354
     21          7           0        0.544164   -1.563505   -0.603567
     22          1           0       -5.481261    2.359772    2.437005
     23          1           0       -4.332583    2.718868    1.150993
     24          1           0       -3.809926    1.790144    2.581408
     25          1           0       -5.886517    0.838996    0.498426
     26          1           0       -5.417202   -0.081014    1.922404
     27          1           0       -2.383958    1.597717    0.114116
     28          1           0       -4.566794   -2.005781    0.117845
     29          1           0       -2.364392   -2.467455   -1.101760
     30          1           0        1.184857    4.980168    0.978711
     31          1           0        2.200441    5.403774    2.355493
     32          1           0        1.290714    3.902748    2.388484
     33          1           0        3.643024    4.567734    0.505835
     34          1           0        3.721936    3.492688    1.884705
     35          1           0        0.484019    2.368595    0.578185
     36          1           0        4.467695    2.175441   -0.796749
     37          1           0        3.182595    0.288257   -1.959533
     38          1           0        3.217030   -2.740936    2.748171
     39          1           0        1.624021   -3.265269    3.352373
     40          1           0        3.022079   -4.338538    3.481521
     41          1           0        1.579850   -5.102392    1.607822
     42          1           0        3.154400   -4.586476    1.012587
     43          1           0        1.108063   -1.326677    1.488419
     44          1           0        1.493427   -4.531159   -1.243484
     45          1           0        0.364732   -2.603130   -2.501017
     46          8           0       -0.860454    1.782537   -1.856176
     47          1           0       -1.687119    1.761676   -2.375227
     48          1           0       -0.210498    2.418522   -2.209103
     49         28           0       -0.158775    0.123456   -1.074605
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2047297      0.1818414      0.1216696
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       91 beta electrons
       nuclear repulsion energy      2238.6496290346 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13282 LenP2D=   52621.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.44D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Ni_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999497   -0.002334    0.000509    0.031608 Ang=  -3.63 deg.
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1159.76428417     A.U. after   16 cycles
            NFock= 16  Conv=0.70D-08     -V/T= 2.0635
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13282 LenP2D=   52621.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000374325    0.000823824   -0.000544660
      3        6          -0.002275494   -0.000098132   -0.000410331
      4        6           0.001287770    0.000309773    0.001050416
      5        7           0.000926977   -0.000178576    0.000389780
      6        6          -0.001076262   -0.001936175   -0.001822218
      7        7           0.000409079    0.001722613    0.001244833
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.001212283   -0.002146421   -0.001455718
     10        6          -0.001634730   -0.001147383   -0.000470247
     11        6          -0.000581610    0.001191690   -0.001161192
     12        7           0.002494416    0.000112255    0.002511626
     13        6          -0.002620496    0.000379392   -0.003031160
     14        7           0.001200631   -0.001707843    0.001385684
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000163770   -0.000245758   -0.000222458
     17        6           0.000372615    0.000089789    0.000027234
     18        6          -0.000141691   -0.000218678   -0.000732407
     19        7           0.000009477    0.000017544    0.000281961
     20        6          -0.000528235    0.000091779    0.000390839
     21        7           0.001236746    0.001426619   -0.000769206
     22        1           0.000322781   -0.000119069    0.000182932
     23        1          -0.000108068    0.000273410   -0.000565638
     24        1           0.000392820    0.000395957    0.000659794
     25        1           0.000111482   -0.000714490   -0.000263131
     26        1           0.000500422   -0.000107366    0.000927480
     27        1          -0.001060747    0.000809579   -0.000059160
     28        1           0.000303050   -0.000615461    0.000021637
     29        1           0.000466488   -0.000349895   -0.000337086
     30        1          -0.003565608   -0.001540610   -0.002265468
     31        1          -0.000128911    0.000766952   -0.000082219
     32        1           0.001417106   -0.003373001    0.001898294
     33        1          -0.002072705    0.003782323   -0.002089659
     34        1           0.003357814    0.001890838    0.002268325
     35        1          -0.000384789   -0.000371200    0.000608871
     36        1           0.000423387    0.000146353    0.000394029
     37        1           0.000398011    0.000109626   -0.000380973
     38        1           0.000007645    0.000005369    0.000031986
     39        1          -0.000010790   -0.000032463    0.000064210
     40        1          -0.000027837   -0.000011131    0.000019341
     41        1           0.000004153   -0.000073263   -0.000004599
     42        1           0.000017420   -0.000035997   -0.000002288
     43        1           0.000014220    0.000150951    0.000134260
     44        1           0.000058030    0.000113546   -0.000049400
     45        1           0.000094729    0.000186649   -0.000115749
     46        8           0.005449992    0.000317792   -0.002609413
     47        1          -0.001183834   -0.001652530    0.000968112
     48        1          -0.001777406    0.001883146    0.000416259
     49       28          -0.002301687   -0.002070696    0.002217703
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005449992 RMS     0.001251986

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004768800 RMS     0.000769026
 Search for a local minimum.
 Step number  14 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   13   14
 DE= -1.08D-03 DEPred=-9.14D-04 R= 1.18D+00
 TightC=F SS=  1.41D+00  RLast= 9.29D-01 DXNew= 5.0454D+00 2.7865D+00
 Trust test= 1.18D+00 RLast= 9.29D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00100   0.00230   0.00230   0.00233   0.00371
     Eigenvalues ---    0.00716   0.00876   0.01109   0.01252   0.01325
     Eigenvalues ---    0.01393   0.01418   0.01503   0.01565   0.01794
     Eigenvalues ---    0.01825   0.01849   0.01868   0.01903   0.01965
     Eigenvalues ---    0.01976   0.02009   0.02117   0.02153   0.02190
     Eigenvalues ---    0.02236   0.02280   0.02296   0.02398   0.03094
     Eigenvalues ---    0.03130   0.03786   0.03909   0.04047   0.04105
     Eigenvalues ---    0.04528   0.05293   0.05305   0.05310   0.05357
     Eigenvalues ---    0.05379   0.05491   0.05575   0.05584   0.05592
     Eigenvalues ---    0.07034   0.08965   0.09314   0.09429   0.09616
     Eigenvalues ---    0.10925   0.12064   0.12402   0.12593   0.12958
     Eigenvalues ---    0.12994   0.13981   0.14150   0.15926   0.15982
     Eigenvalues ---    0.15989   0.15996   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16002
     Eigenvalues ---    0.16006   0.16020   0.16030   0.16038   0.16073
     Eigenvalues ---    0.16106   0.16236   0.16898   0.22086   0.22196
     Eigenvalues ---    0.22450   0.22763   0.22816   0.23250   0.23457
     Eigenvalues ---    0.23983   0.24253   0.24768   0.24929   0.25141
     Eigenvalues ---    0.25299   0.27353   0.27883   0.28024   0.31712
     Eigenvalues ---    0.32104   0.32221   0.33709   0.33718   0.33764
     Eigenvalues ---    0.33834   0.33855   0.34004   0.34021   0.34023
     Eigenvalues ---    0.34088   0.34109   0.34174   0.34238   0.34255
     Eigenvalues ---    0.34385   0.35667   0.36089   0.36197   0.36304
     Eigenvalues ---    0.36336   0.36360   0.39031   0.39143   0.39844
     Eigenvalues ---    0.42258   0.42660   0.42872   0.43101   0.45421
     Eigenvalues ---    0.45462   0.45572   0.45578   0.45834   0.46069
     Eigenvalues ---    0.49492   0.49877   0.50185   0.53219   0.54358
     Eigenvalues ---    0.54572   0.54827   0.567951000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    14   13   12
 RFO step:  Lambda=-3.40316408D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.05496    0.28508   -0.34004
 Iteration  1 RMS(Cart)=  0.08524564 RMS(Int)=  0.00949120
 Iteration  2 RMS(Cart)=  0.03255212 RMS(Int)=  0.00075106
 Iteration  3 RMS(Cart)=  0.00100370 RMS(Int)=  0.00046799
 New curvilinear step failed, DQL= 6.12D-06 SP=-3.49D-01.
 ITry= 1 IFail=1 DXMaxC= 4.74D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08259697 RMS(Int)=  0.00693927
 Iteration  2 RMS(Cart)=  0.02252563 RMS(Int)=  0.00050472
 Iteration  3 RMS(Cart)=  0.00049740 RMS(Int)=  0.00041890
 New curvilinear step failed, DQL= 2.03D-06 SP=-3.41D-01.
 ITry= 2 IFail=1 DXMaxC= 4.37D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08057297 RMS(Int)=  0.00464632
 Iteration  2 RMS(Cart)=  0.01279158 RMS(Int)=  0.00038496
 Iteration  3 RMS(Cart)=  0.00017212 RMS(Int)=  0.00037465
 New curvilinear step failed, DQL= 8.34D-06 SP=-1.70D-02.
 ITry= 3 IFail=1 DXMaxC= 4.00D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07901645 RMS(Int)=  0.00319843
 Iteration  2 RMS(Cart)=  0.00537514 RMS(Int)=  0.00033521
 Iteration  3 RMS(Cart)=  0.00000678 RMS(Int)=  0.00033520
 New curvilinear step failed, DQL= 1.20D-04 SP=-3.34D-05.
 ITry= 4 IFail=1 DXMaxC= 3.63D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07250148 RMS(Int)=  0.00262976
 Iteration  2 RMS(Cart)=  0.00423819 RMS(Int)=  0.00030061
 New curvilinear step failed, DQL= 7.47D-05 SP=-8.56D-02.
 ITry= 5 IFail=1 DXMaxC= 3.27D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06484605 RMS(Int)=  0.00211540
 Iteration  2 RMS(Cart)=  0.00338398 RMS(Int)=  0.00027084
 New curvilinear step failed, DQL= 4.78D-05 SP=-1.03D-01.
 ITry= 6 IFail=1 DXMaxC= 2.91D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05727919 RMS(Int)=  0.00165963
 Iteration  2 RMS(Cart)=  0.00262750 RMS(Int)=  0.00024559
 New curvilinear step failed, DQL= 2.92D-05 SP=-1.14D-01.
 ITry= 7 IFail=1 DXMaxC= 2.56D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04984919 RMS(Int)=  0.00126300
 Iteration  2 RMS(Cart)=  0.00196912 RMS(Int)=  0.00022460
 New curvilinear step failed, DQL= 1.68D-05 SP=-1.25D-01.
 ITry= 8 IFail=1 DXMaxC= 2.19D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04263573 RMS(Int)=  0.00092622
 Iteration  2 RMS(Cart)=  0.00140991 RMS(Int)=  0.00020747
 New curvilinear step failed, DQL= 9.06D-06 SP=-1.26D-01.
 ITry= 9 IFail=1 DXMaxC= 1.90D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03577825 RMS(Int)=  0.00065068
 Iteration  2 RMS(Cart)=  0.00095287 RMS(Int)=  0.00019380
 New curvilinear step failed, DQL= 4.59D-06 SP=-1.15D-01.
 ITry=10 IFail=1 DXMaxC= 1.62D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.02086536 RMS(Int)=  0.03738881 XScale=  4.99801835
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.02086141 RMS(Int)=  0.02805778 XScale=  2.49826290
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.02085619 RMS(Int)=  0.01878116 XScale=  1.66500298
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.02087635 RMS(Int)=  0.00963913 XScale=  1.24801396
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.02108390 RMS(Int)=  0.00199210 XScale=  0.99650393
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00421678 RMS(Int)=  0.00778433 XScale=  1.18821300
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00422722 RMS(Int)=  0.00592858 XScale=  1.13384508
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00424441 RMS(Int)=  0.00407017 XScale=  1.08422265
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00427854 RMS(Int)=  0.00221204 XScale=  1.03882509
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00438803 RMS(Int)=  0.00062364 XScale=  0.99749716
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00087761 RMS(Int)=  0.00181893 XScale=  1.03033409
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00088249 RMS(Int)=  0.00142635 XScale=  1.02204373
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00088991 RMS(Int)=  0.00103942 XScale=  1.01398650
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00090329 RMS(Int)=  0.00067966 XScale=  1.00624111
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00094029 RMS(Int)=  0.00046382 XScale=  0.99909120
 RedQX1 iteration     3 Try  6 RMS(Cart)=  0.00016612 RMS(Int)=  0.00045618 XScale=  0.99981132
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00000508 RMS(Int)=  0.00045610 XScale=  0.99984917
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00002634 RMS(Int)=  0.00003879 XScale=  5.06634934
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00002637 RMS(Int)=  0.00002961 XScale=  2.53428142
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00002642 RMS(Int)=  0.00002070 XScale=  1.69026170
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00002651 RMS(Int)=  0.00001260 XScale=  1.26823451
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00002672 RMS(Int)=  0.00000824 XScale=  1.01493391
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000124 RMS(Int)=  0.00000823 XScale=  1.01499381
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39524   0.00021   0.00000   0.00000  -0.00001  -6.39524
    Y1       -5.00425   0.00049   0.00000   0.00000   0.00000  -5.00425
    Z1        5.81251   0.00045   0.00000   0.00000   0.00000   5.81252
    X8       -3.86641   0.00006   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95291  -0.00214   0.00000   0.00000   0.00000   7.95291
    Z8        5.10348  -0.00177   0.00000   0.00000   0.00000   5.10348
   X15        9.87686   0.00020   0.00000   0.00000   0.00000   9.87686
   Y15        0.52825  -0.00010   0.00000   0.00000   0.00000   0.52826
   Z15        4.60240  -0.00003   0.00000   0.00000   0.00000   4.60240
    R1        2.92713  -0.00024  -0.00167  -0.00287  -0.00450   2.92263
    R2        2.06830  -0.00003  -0.00005  -0.00040  -0.00046   2.06783
    R3        2.07196   0.00055  -0.00052   0.00139   0.00082   2.07278
    R4        2.06957   0.00082  -0.00080   0.00210   0.00125   2.07082
    R5        2.84561  -0.00047  -0.00025  -0.00165  -0.00241   2.84320
    R6        2.07657   0.00044  -0.00006   0.00129   0.00118   2.07775
    R7        2.07359   0.00086  -0.00085   0.00217   0.00126   2.07485
    R8        2.60941   0.00056  -0.00051   0.00081  -0.00038   2.60903
    R9        2.64965   0.00123  -0.00020   0.00224   0.00204   2.65169
   R10        2.66538   0.00048  -0.00073  -0.00031  -0.00160   2.66379
   R11        2.02933   0.00122  -0.00107   0.00180   0.00072   2.03004
   R12        2.58362   0.00028   0.00016   0.00219   0.00255   2.58617
   R13        1.91660   0.00066  -0.00071   0.00086   0.00014   1.91674
   R14        2.53820   0.00202  -0.00289  -0.00014  -0.00294   2.53527
   R15        2.03336   0.00064  -0.00054   0.00140   0.00085   2.03421
   R16        3.60779   0.00036  -0.00123   0.00581   0.00401   3.61180
   R17        2.91339   0.00324  -0.00553   0.00756   0.00226   2.91565
   R18        2.05975   0.00448  -0.00689   0.00831   0.00142   2.06117
   R19        2.06685   0.00051  -0.00049   0.00124   0.00074   2.06759
   R20        2.06171   0.00410  -0.00584   0.00825   0.00241   2.06412
   R21        2.84146   0.00096  -0.00061   0.00267   0.00192   2.84338
   R22        2.06308   0.00477  -0.00756   0.00918   0.00162   2.06470
   R23        2.06529   0.00443  -0.00660   0.00818   0.00157   2.06686
   R24        2.61109   0.00030   0.00018   0.00068   0.00035   2.61144
   R25        2.65391   0.00010  -0.00064  -0.00125  -0.00172   2.65219
   R26        2.66353   0.00095  -0.00086   0.00103  -0.00012   2.66340
   R27        2.03293   0.00079  -0.00128   0.00113  -0.00016   2.03277
   R28        2.58527   0.00090  -0.00045   0.00161   0.00144   2.58670
   R29        1.91788   0.00019  -0.00022   0.00023   0.00000   1.91788
   R30        2.53857   0.00091  -0.00108   0.00027  -0.00080   2.53776
   R31        2.03541   0.00054  -0.00057   0.00105   0.00047   2.03589
   R32        3.60805   0.00017   0.00390   0.00417   0.00775   3.61580
   R33        2.91393   0.00017  -0.00038   0.00018  -0.00022   2.91371
   R34        2.07288   0.00000  -0.00006  -0.00006  -0.00012   2.07277
   R35        2.07283   0.00006  -0.00005   0.00024   0.00018   2.07301
   R36        2.06796  -0.00002   0.00005  -0.00003   0.00003   2.06799
   R37        2.84835  -0.00037   0.00041  -0.00001   0.00014   2.84849
   R38        2.07829   0.00007  -0.00001   0.00023   0.00022   2.07850
   R39        2.07845  -0.00001  -0.00007  -0.00036  -0.00043   2.07801
   R40        2.62418  -0.00016  -0.00037  -0.00011  -0.00083   2.62335
   R41        2.65327  -0.00026   0.00045  -0.00029   0.00019   2.65346
   R42        2.65497  -0.00050   0.00002  -0.00170  -0.00196   2.65300
   R43        2.03419   0.00017  -0.00016   0.00028   0.00012   2.03431
   R44        2.57868   0.00019  -0.00049  -0.00001  -0.00038   2.57830
   R45        1.91793   0.00004  -0.00012  -0.00006  -0.00018   1.91774
   R46        2.54786  -0.00042   0.00079   0.00018   0.00102   2.54888
   R47        2.03792   0.00003  -0.00005  -0.00010  -0.00015   2.03777
   R48        3.56645   0.00038  -0.00008   0.00203   0.00168   3.56813
   R49        1.84500   0.00140  -0.00169   0.00105  -0.00066   1.84434
   R50        1.84331   0.00202  -0.00369  -0.00142  -0.00512   1.83819
   R51        3.71068  -0.00203  -0.00286  -0.02494  -0.02780   3.68288
    A1        1.91602  -0.00017   0.00013  -0.00083  -0.00068   1.91534
    A2        1.94759  -0.00038   0.00068  -0.00065   0.00001   1.94760
    A3        1.94309   0.00030   0.00053   0.00230   0.00281   1.94591
    A4        1.86769   0.00036  -0.00174   0.00097  -0.00077   1.86692
    A5        1.88520  -0.00018  -0.00071  -0.00452  -0.00523   1.87997
    A6        1.90168   0.00009   0.00099   0.00255   0.00353   1.90521
    A7        1.95575  -0.00049   0.00052  -0.00108  -0.00174   1.95401
    A8        1.90318   0.00040   0.00028   0.00375   0.00447   1.90765
    A9        1.91801  -0.00008  -0.00049  -0.00238  -0.00265   1.91535
   A10        1.91110   0.00006  -0.00071  -0.00139  -0.00174   1.90936
   A11        1.91532   0.00020  -0.00007   0.00060   0.00091   1.91623
   A12        1.85785  -0.00006   0.00047   0.00060   0.00091   1.85876
   A13        2.26695  -0.00006  -0.00097  -0.00056  -0.00273   2.26423
   A14        2.18900  -0.00020   0.00094   0.00032   0.00220   2.19120
   A15        1.82722   0.00025   0.00017   0.00025   0.00048   1.82770
   A16        1.91167   0.00000  -0.00111   0.00037  -0.00049   1.91118
   A17        2.23572  -0.00006   0.00005  -0.00175  -0.00186   2.23386
   A18        2.13493   0.00006   0.00096   0.00185   0.00264   2.13756
   A19        1.91424  -0.00007  -0.00013  -0.00134  -0.00172   1.91252
   A20        2.18472   0.00019   0.00035   0.00168   0.00212   2.18684
   A21        2.18423  -0.00012  -0.00022  -0.00032  -0.00044   2.18379
   A22        1.90445  -0.00012  -0.00067   0.00073  -0.00009   1.90436
   A23        2.17100  -0.00013   0.00030  -0.00157  -0.00121   2.16979
   A24        2.20773   0.00025   0.00040   0.00084   0.00129   2.20901
   A25        1.86692  -0.00005   0.00174   0.00031   0.00202   1.86894
   A26        2.00933  -0.00104  -0.00020   0.00114  -0.00137   2.00797
   A27        2.37499   0.00119   0.00161   0.00772   0.01000   2.38498
   A28        1.94449   0.00054  -0.00079   0.00210   0.00130   1.94580
   A29        1.91803  -0.00068   0.00167  -0.00295  -0.00128   1.91675
   A30        1.94806  -0.00015   0.00115   0.00126   0.00242   1.95048
   A31        1.87849   0.00000   0.00179  -0.00040   0.00138   1.87987
   A32        1.90545  -0.00023   0.00025  -0.00180  -0.00155   1.90390
   A33        1.86639   0.00053  -0.00418   0.00171  -0.00246   1.86393
   A34        1.96002  -0.00125   0.00399  -0.00117   0.00232   1.96234
   A35        1.91806   0.00013   0.00106  -0.00116   0.00004   1.91810
   A36        1.90474   0.00053  -0.00178   0.00265   0.00102   1.90576
   A37        1.91313   0.00056  -0.00179   0.00039  -0.00128   1.91185
   A38        1.90664   0.00034  -0.00172   0.00032  -0.00125   1.90539
   A39        1.85841  -0.00026   0.00004  -0.00100  -0.00104   1.85737
   A40        2.26185   0.00077  -0.00245   0.00161  -0.00162   2.26023
   A41        2.19432  -0.00078   0.00233  -0.00290   0.00022   2.19454
   A42        1.82701   0.00001   0.00013   0.00128   0.00139   1.82840
   A43        1.90990   0.00029  -0.00073  -0.00079  -0.00139   1.90851
   A44        2.23543  -0.00028   0.00056  -0.00030  -0.00004   2.23540
   A45        2.13784   0.00000   0.00051   0.00107   0.00128   2.13912
   A46        1.91452   0.00019   0.00007  -0.00008  -0.00026   1.91426
   A47        2.18739  -0.00022   0.00108   0.00113   0.00215   2.18953
   A48        2.18128   0.00003  -0.00109  -0.00101  -0.00216   2.17912
   A49        1.90142  -0.00006  -0.00035   0.00030  -0.00041   1.90101
   A50        2.17485  -0.00010   0.00024  -0.00130  -0.00103   2.17382
   A51        2.20645   0.00019   0.00009   0.00171   0.00184   2.20829
   A52        1.87126  -0.00037   0.00085   0.00051   0.00134   1.87260
   A53        1.97098   0.00102  -0.00369   0.00064  -0.00467   1.96631
   A54        2.43925  -0.00063   0.00379  -0.00053   0.00438   2.44363
   A55        1.94648   0.00004   0.00001   0.00052   0.00053   1.94701
   A56        1.94771   0.00002   0.00002  -0.00037  -0.00035   1.94736
   A57        1.91491   0.00001  -0.00029   0.00023  -0.00006   1.91485
   A58        1.89705  -0.00002  -0.00016  -0.00029  -0.00045   1.89660
   A59        1.87861  -0.00002   0.00032   0.00038   0.00070   1.87931
   A60        1.87646  -0.00004   0.00013  -0.00049  -0.00037   1.87609
   A61        1.98835  -0.00041   0.00096   0.00031   0.00072   1.98907
   A62        1.90650   0.00011  -0.00057  -0.00071  -0.00122   1.90527
   A63        1.90688   0.00014   0.00036   0.00063   0.00123   1.90811
   A64        1.90226   0.00010  -0.00072  -0.00120  -0.00175   1.90051
   A65        1.89932   0.00014  -0.00045   0.00088   0.00060   1.89992
   A66        1.85591  -0.00006   0.00039   0.00008   0.00040   1.85631
   A67        2.32090  -0.00022   0.00079   0.00109   0.00128   2.32218
   A68        2.13134   0.00036  -0.00124  -0.00102  -0.00174   2.12960
   A69        1.83094  -0.00014   0.00045  -0.00005   0.00046   1.83140
   A70        1.90111   0.00021  -0.00051   0.00066   0.00026   1.90137
   A71        2.24691  -0.00016  -0.00003  -0.00111  -0.00120   2.24571
   A72        2.13517  -0.00005   0.00054   0.00045   0.00093   2.13609
   A73        1.91520  -0.00006   0.00001  -0.00061  -0.00071   1.91449
   A74        2.18234   0.00001  -0.00041  -0.00078  -0.00115   2.18119
   A75        2.18563   0.00005   0.00043   0.00141   0.00188   2.18751
   A76        1.89868  -0.00001  -0.00041   0.00047  -0.00005   1.89864
   A77        2.17543  -0.00007   0.00032  -0.00068  -0.00032   2.17511
   A78        2.20903   0.00008   0.00010   0.00015   0.00030   2.20933
   A79        1.87885   0.00000   0.00046  -0.00046   0.00003   1.87889
   A80        2.24183  -0.00001   0.00401   0.00995   0.01320   2.25503
   A81        2.16093   0.00002  -0.00406  -0.00865  -0.01228   2.14865
   A82        1.96682  -0.00032   0.00127   0.01128   0.00988   1.97670
   A83        2.08992  -0.00036  -0.00151   0.00347  -0.00021   2.08970
   A84        2.04518   0.00182   0.00766   0.04509   0.05055   2.09574
   A85        2.75013  -0.00010   0.00171  -0.00508  -0.00475   2.74538
   A86        1.64407   0.00102   0.00101   0.01064   0.00978   1.65385
   A87        1.52663  -0.00079  -0.00189  -0.00486  -0.00783   1.51880
   A88        1.65357  -0.00076  -0.00160  -0.00454  -0.00382   1.64975
   A89        1.51675   0.00091  -0.00606  -0.00339  -0.00835   1.50840
   A90        2.98440  -0.00101   0.02093   0.00708   0.02801   3.01241
    D1       -3.13020   0.00015  -0.00073   0.00136   0.00069  -3.12952
    D2        1.03435   0.00012  -0.00035   0.00125   0.00095   1.03530
    D3       -0.99589   0.00001  -0.00080  -0.00029  -0.00121  -0.99710
    D4        1.08534   0.00005   0.00092   0.00110   0.00207   1.08742
    D5       -1.03329   0.00001   0.00130   0.00098   0.00234  -1.03095
    D6       -3.06353  -0.00010   0.00085  -0.00055   0.00018  -3.06335
    D7       -1.04359  -0.00001  -0.00119  -0.00336  -0.00450  -1.04809
    D8        3.12096  -0.00004  -0.00082  -0.00348  -0.00423   3.11673
    D9        1.09072  -0.00015  -0.00127  -0.00501  -0.00639   1.08433
   D10       -0.31906   0.00037   0.06756   0.18584   0.25331  -0.06575
   D11        2.82891   0.00008   0.07523   0.18527   0.26023   3.08914
   D12        1.79501   0.00060   0.06776   0.18892   0.25662   2.05164
   D13       -1.34020   0.00031   0.07543   0.18834   0.26354  -1.07667
   D14       -2.45490   0.00067   0.06787   0.18919   0.25724  -2.19766
   D15        0.69306   0.00038   0.07554   0.18861   0.26416   0.95722
   D16        3.13763  -0.00018   0.00860   0.00691   0.01498  -3.13057
   D17        0.04049  -0.00036   0.01216  -0.00518   0.00689   0.04738
   D18       -0.00933   0.00006   0.00211   0.00739   0.00917  -0.00016
   D19       -3.10647  -0.00012   0.00566  -0.00469   0.00108  -3.10539
   D20       -3.12692  -0.00018  -0.00631  -0.01201  -0.01796   3.13830
   D21        0.01271   0.00015  -0.00702  -0.00037  -0.00728   0.00543
   D22        0.01973  -0.00041  -0.00028  -0.01246  -0.01245   0.00728
   D23       -3.12382  -0.00008  -0.00098  -0.00082  -0.00177  -3.12559
   D24       -0.00431   0.00031  -0.00319   0.00022  -0.00274  -0.00705
   D25       -2.92109  -0.00024  -0.01266  -0.03250  -0.04459  -2.96568
   D26        3.09589   0.00048  -0.00651   0.01136   0.00469   3.10058
   D27        0.17910  -0.00007  -0.01598  -0.02135  -0.03716   0.14194
   D28       -0.02332   0.00063  -0.00173   0.01314   0.01128  -0.01204
   D29        3.12058   0.00020   0.00155   0.01375   0.01504   3.13562
   D30        3.12023   0.00030  -0.00102   0.00150   0.00061   3.12084
   D31       -0.01905  -0.00013   0.00226   0.00211   0.00437  -0.01468
   D32        0.01677  -0.00057   0.00296  -0.00811  -0.00520   0.01156
   D33        2.86315  -0.00036   0.01482   0.03312   0.04752   2.91067
   D34       -3.12720  -0.00012  -0.00040  -0.00874  -0.00907  -3.13627
   D35       -0.28081   0.00009   0.01146   0.03249   0.04365  -0.23716
   D36        0.42184  -0.00008  -0.03481  -0.07610  -0.11132   0.31052
   D37        2.39884   0.00035  -0.03481  -0.06636  -0.10156   2.29728
   D38       -0.89750  -0.00064  -0.01376  -0.05812  -0.07250  -0.97000
   D39       -2.40733  -0.00045  -0.04772  -0.11975  -0.16760  -2.57493
   D40       -0.43034  -0.00002  -0.04772  -0.11001  -0.15783  -0.58817
   D41        2.55651  -0.00101  -0.02668  -0.10177  -0.12878   2.42773
   D42       -1.05815   0.00000   0.00347   0.01140   0.01486  -1.04329
   D43        1.07633  -0.00004   0.00461   0.01027   0.01485   1.09118
   D44        3.10817   0.00002   0.00424   0.00993   0.01421   3.12238
   D45       -3.13859   0.00010   0.00066   0.01250   0.01315  -3.12544
   D46       -1.00410   0.00006   0.00180   0.01136   0.01313  -0.99097
   D47        1.02773   0.00012   0.00143   0.01102   0.01249   1.04022
   D48        1.07698  -0.00002   0.00405   0.01148   0.01553   1.09250
   D49       -3.07172  -0.00007   0.00519   0.01035   0.01551  -3.05621
   D50       -1.03989   0.00000   0.00482   0.01001   0.01487  -1.02502
   D51       -0.17596   0.00007  -0.03278   0.03717   0.00441  -0.17155
   D52        2.96743   0.00041  -0.03422   0.04217   0.00796   2.97539
   D53       -2.31323   0.00035  -0.03556   0.03917   0.00368  -2.30955
   D54        0.83015   0.00070  -0.03699   0.04418   0.00724   0.83739
   D55        1.93982   0.00015  -0.03357   0.03998   0.00636   1.94618
   D56       -1.19998   0.00049  -0.03501   0.04498   0.00992  -1.19006
   D57       -3.13855   0.00005   0.00155   0.00300   0.00447  -3.13408
   D58        0.00880  -0.00024   0.01159   0.00601   0.01755   0.02634
   D59        0.00153  -0.00024   0.00278  -0.00120   0.00149   0.00302
   D60       -3.13430  -0.00053   0.01281   0.00181   0.01456  -3.11974
   D61        3.11824   0.00079   0.00064   0.01584   0.01656   3.13480
   D62       -0.02115   0.00007  -0.00577  -0.00403  -0.00984  -0.03099
   D63       -0.02192   0.00106  -0.00048   0.01983   0.01940  -0.00253
   D64        3.12187   0.00034  -0.00689  -0.00005  -0.00700   3.11487
   D65        0.01946  -0.00067  -0.00412  -0.01789  -0.02195  -0.00249
   D66        3.11122  -0.00047   0.00604  -0.00882  -0.00291   3.10831
   D67       -3.12751  -0.00040  -0.01350  -0.02070  -0.03416   3.12152
   D68       -0.03574  -0.00020  -0.00334  -0.01163  -0.01513  -0.05087
   D69        0.03510  -0.00153  -0.00210  -0.03193  -0.03403   0.00106
   D70       -3.13760  -0.00035  -0.00589  -0.00861  -0.01459   3.13099
   D71       -3.10869  -0.00081   0.00433  -0.01214  -0.00782  -3.11651
   D72        0.00180   0.00036   0.00054   0.01118   0.01162   0.01342
   D73       -0.03305   0.00134   0.00374   0.03018   0.03390   0.00085
   D74       -3.10357   0.00097  -0.00988   0.01717   0.00706  -3.09651
   D75        3.14036   0.00015   0.00762   0.00640   0.01404  -3.12879
   D76        0.06983  -0.00023  -0.00600  -0.00661  -0.01280   0.05703
   D77       -0.16585  -0.00007   0.02038   0.02106   0.04121  -0.12464
   D78       -2.14111  -0.00083   0.01987   0.00856   0.02896  -2.11215
   D79        1.15540   0.00016   0.00017   0.00281   0.00249   1.15788
   D80        2.90203   0.00027   0.03481   0.03455   0.06916   2.97119
   D81        0.92676  -0.00048   0.03430   0.02205   0.05691   0.98367
   D82       -2.05991   0.00051   0.01460   0.01630   0.03043  -2.02948
   D83       -1.05961  -0.00003  -0.00101   0.00140   0.00035  -1.05926
   D84        3.09200   0.00004  -0.00032   0.00327   0.00302   3.09502
   D85        1.06846  -0.00002  -0.00066   0.00322   0.00254   1.07099
   D86        1.06585  -0.00001  -0.00119   0.00114  -0.00010   1.06575
   D87       -1.06573   0.00006  -0.00050   0.00301   0.00257  -1.06316
   D88       -3.08927  -0.00001  -0.00085   0.00296   0.00209  -3.08718
   D89       -3.13942  -0.00004  -0.00122   0.00044  -0.00082  -3.14023
   D90        1.01219   0.00004  -0.00052   0.00231   0.00185   1.01404
   D91       -1.01135  -0.00003  -0.00087   0.00226   0.00137  -1.00999
   D92       -0.07572   0.00001  -0.00899  -0.02197  -0.03084  -0.10656
   D93        3.06130   0.00006  -0.00858  -0.01369  -0.02204   3.03926
   D94        2.05819  -0.00006  -0.00960  -0.02357  -0.03322   2.02497
   D95       -1.08797   0.00000  -0.00919  -0.01529  -0.02442  -1.11240
   D96       -2.20795   0.00000  -0.00978  -0.02364  -0.03337  -2.24131
   D97        0.92907   0.00006  -0.00936  -0.01537  -0.02457   0.90450
   D98        3.13778   0.00026   0.00010   0.00823   0.00858  -3.13682
   D99       -0.00353   0.00007   0.00196   0.01134   0.01326   0.00974
   D100       0.00019   0.00021  -0.00025   0.00098   0.00087   0.00106
   D101      -3.14111   0.00002   0.00160   0.00409   0.00555  -3.13556
   D102      -3.13706  -0.00020  -0.00100  -0.00871  -0.00989   3.13624
   D103      -0.00158  -0.00015   0.00200  -0.00748  -0.00558  -0.00715
   D104       0.00107  -0.00016  -0.00068  -0.00244  -0.00323  -0.00216
   D105       3.13655  -0.00011   0.00232  -0.00121   0.00108   3.13763
   D106      -0.00139  -0.00019   0.00109   0.00081   0.00179   0.00039
   D107      -3.08390  -0.00025  -0.00462  -0.01468  -0.01988  -3.10378
   D108       3.13993  -0.00001  -0.00061  -0.00206  -0.00254   3.13739
   D109       0.05743  -0.00007  -0.00632  -0.01755  -0.02420   0.03322
   D110      -0.00198   0.00004   0.00139   0.00303   0.00447   0.00248
   D111       3.13038   0.00000   0.00194  -0.00314  -0.00118   3.12920
   D112      -3.13745  -0.00001  -0.00160   0.00181   0.00015  -3.13730
   D113      -0.00508  -0.00005  -0.00105  -0.00437  -0.00549  -0.01058
   D114       0.00205   0.00009  -0.00151  -0.00234  -0.00381  -0.00176
   D115       3.08796   0.00014   0.00438   0.01302   0.01726   3.10522
   D116      -3.13009   0.00014  -0.00208   0.00399   0.00198  -3.12811
   D117      -0.04418   0.00019   0.00382   0.01936   0.02305  -0.02113
   D118      -1.67621   0.00029   0.00737   0.05935   0.06777  -1.60843
   D119       1.10600   0.00030   0.00898   0.05644   0.06519   1.17119
   D120       2.85488   0.00012  -0.00299   0.01385   0.01091   2.86578
   D121       1.53316   0.00023   0.00050   0.04119   0.04257   1.57573
   D122      -1.96782   0.00024   0.00212   0.03828   0.03998  -1.92783
   D123      -0.21894   0.00006  -0.00986  -0.00431  -0.01430  -0.23323
   D124      -0.65617   0.00083   0.03626   0.07352   0.10995  -0.54622
   D125       2.86452   0.00096   0.03313   0.07665   0.11040   2.97492
   D126       1.10503   0.00120   0.04587   0.11972   0.16621   1.27124
   D127       3.14075  -0.00089   0.02479  -0.02651  -0.00248   3.13827
   D128       0.37826  -0.00076   0.02166  -0.02338  -0.00203   0.37623
   D129      -1.38123  -0.00052   0.03440   0.01969   0.05378  -1.32746
         Item               Value     Threshold  Converged?
 Maximum Force            0.004769     0.000450     NO 
 RMS     Force            0.000762     0.000300     NO 
 Maximum Displacement     0.475023     0.001800     NO 
 RMS     Displacement     0.103729     0.001200     NO 
 Predicted change in Energy=-9.544133D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384218   -2.648136    3.075851
      2          6           0       -2.505840   -3.712379    2.377437
      3          6           0       -1.593298   -3.101706    1.348828
      4          6           0       -1.496961   -1.792683    0.920641
      5          7           0       -0.636917   -3.795687    0.592031
      6          6           0        0.005992   -2.924365   -0.244851
      7          7           0       -0.503271   -1.694939   -0.074366
      8          6           0       -2.046015    4.208497    2.700645
      9          6           0       -0.974641    4.838533    1.786458
     10          6           0       -0.425377    3.858441    0.785608
     11          6           0       -0.605940    2.490788    0.704283
     12          7           0        0.414489    4.173038   -0.293930
     13          6           0        0.721984    3.032921   -0.986218
     14          7           0        0.113414    1.989583   -0.399242
     15          6           0        5.226609    0.279541    2.435483
     16          6           0        5.308133   -0.302658    1.010086
     17          6           0        3.990433   -0.316887    0.278247
     18          6           0        2.691077   -0.011713    0.659946
     19          7           0        3.891621   -0.697350   -1.069762
     20          6           0        2.590403   -0.625113   -1.473662
     21          7           0        1.836214   -0.207412   -0.436353
     22          1           0       -4.023047   -3.128661    3.823098
     23          1           0       -4.048510   -2.142843    2.364153
     24          1           0       -2.773175   -1.898924    3.591756
     25          1           0       -3.153533   -4.458015    1.894305
     26          1           0       -1.912571   -4.253232    3.126460
     27          1           0       -2.041493   -0.938344    1.277865
     28          1           0       -0.454499   -4.791800    0.649324
     29          1           0        0.789320   -3.205019   -0.927777
     30          1           0       -2.892006    3.832208    2.124113
     31          1           0       -2.426865    4.960183    3.398516
     32          1           0       -1.635848    3.396103    3.304689
     33          1           0       -1.393628    5.700499    1.261840
     34          1           0       -0.155368    5.219883    2.402594
     35          1           0       -1.202177    1.861297    1.340969
     36          1           0        0.730427    5.105115   -0.541796
     37          1           0        1.344320    3.000829   -1.865046
     38          1           0        4.885799    1.322069    2.426089
     39          1           0        4.550911   -0.305028    3.071961
     40          1           0        6.217110    0.257929    2.900245
     41          1           0        5.698125   -1.329814    1.061357
     42          1           0        6.035200    0.275678    0.421781
     43          1           0        2.333202    0.327390    1.616924
     44          1           0        4.672292   -0.980941   -1.652859
     45          1           0        2.244119   -0.854388   -2.468819
     46          8           0       -1.912173    0.381236   -0.950985
     47          1           0       -2.462417   -0.360250   -1.267176
     48          1           0       -2.215977    1.248393   -1.270277
     49         28           0       -0.024046    0.088514   -0.566954
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.546590   0.000000
     3  C    2.528977   1.504557   0.000000
     4  C    2.989727   2.612532   1.380640   0.000000
     5  N    3.877356   2.586018   1.403216   2.204470   0.000000
     6  C    4.753618   3.715732   2.264728   2.213130   1.368542
     7  N    4.374049   3.753889   2.278735   1.409614   2.207961
     8  C    6.996069   7.940792   7.447914   6.283632   8.396355
     9  C    7.969869   8.707004   7.976318   6.707867   8.722986
    10  C    7.505697   8.011214   7.079894   5.753410   7.659497
    11  C    6.304894   6.699876   5.715444   4.380508   6.287553
    12  N    8.503764   8.822943   7.723455   6.381117   8.086468
    13  C    8.101586   8.199518   6.960361   5.643251   7.139144
    14  N    6.768909   6.861691   5.647109   4.317515   5.917345
    15  C    9.117439   8.702274   7.689264   7.196892   7.374736
    16  C    9.237186   8.634468   7.455144   6.966885   6.907941
    17  C    8.224766   7.624797   6.330830   5.718578   5.797661
    18  C    7.049576   6.607015   5.327146   4.558451   5.039704
    19  N    8.598226   7.867724   6.458702   5.847929   5.733141
    20  C    7.777324   7.094636   5.621682   4.878775   4.973452
    21  N    6.748748   6.249451   4.829633   3.932502   4.477686
    22  H    1.094251   2.175448   3.467912   4.073107   4.727641
    23  H    1.096867   2.200783   2.824601   2.952413   4.184648
    24  H    1.095832   2.198785   2.805266   2.962240   4.142422
    25  H    2.173690   1.099498   2.138095   3.285764   2.909974
    26  H    2.178219   1.097964   2.141943   3.330566   2.874016
    27  H    2.821178   3.019924   2.210440   1.074252   3.256933
    28  H    4.366530   2.891285   2.154667   3.186699   1.014298
    29  H    5.810126   4.694671   3.297040   3.261660   2.166301
    30  H    6.568328   7.558709   7.096962   5.918944   8.100463
    31  H    7.675100   8.732821   8.360030   7.252985   9.367259
    32  H    6.296188   7.221301   6.785921   5.711959   7.751015
    33  H    8.772273   9.543785   8.804899   7.501657   9.549807
    34  H    8.531381   9.236376   8.510399   7.291922   9.208177
    35  H    5.301519   5.817187   4.978397   3.689870   5.734274
    36  H    9.493712   9.835830   8.736479   7.394565   9.076314
    37  H    8.870306   8.825505   7.496633   6.229822   7.493675
    38  H    9.196624   8.943398   7.918900   7.260006   7.749554
    39  H    8.273841   7.867029   6.967201   6.589238   6.726687
    40  H   10.033022   9.598257   8.642714   8.223791   8.290799
    41  H    9.396016   8.643711   7.509134   7.211333   6.814218
    42  H   10.213628   9.626971   8.394052   7.826904   7.818066
    43  H    6.608412   6.349365   5.219959   4.432795   5.183800
    44  H    9.489340   8.673501   7.263978   6.733611   6.414829
    45  H    8.101794   7.363180   5.860941   5.134639   5.130342
    46  O    5.249706   5.309286   4.185894   2.898501   4.631832
    47  H    4.994599   4.951955   3.887728   2.787564   4.311767
    48  H    5.952860   6.164340   5.115740   3.816444   5.603960
    49  Ni   5.661274   5.410686   4.038598   2.814483   4.099497
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.341605   0.000000
     8  C    7.985261   6.703081   0.000000
     9  C    8.083962   6.809633   1.542895   0.000000
    10  C    6.874182   5.620111   2.533056   1.504650   0.000000
    11  C    5.531654   4.258772   3.001633   2.611312   1.381916
    12  N    7.109318   5.943370   3.875927   2.588547   1.403477
    13  C    6.045786   4.968439   4.757809   3.718400   2.266558
    14  N    4.917546   3.749873   4.381325   3.752021   2.277453
    15  C    6.686108   6.559682   8.270312   7.724063   6.890251
    16  C    6.046563   6.073458   8.791587   8.155235   7.087896
    17  C    4.790442   4.713463   7.923750   7.314712   6.098373
    18  C    4.063481   3.684605   6.664433   6.183155   4.970529
    19  N    4.553919   4.615308   8.575478   7.904714   6.544776
    20  C    3.670928   3.559968   7.892084   7.293103   5.856747
    21  N    3.281496   2.795882   6.664285   6.188970   4.810316
    22  H    5.729144   5.443767   7.681305   8.770226   8.425507
    23  H    4.884329   4.326167   6.668039   7.649969   7.185702
    24  H    4.847149   4.316772   6.214776   7.203275   6.821574
    25  H    4.112258   4.305130   8.774121   9.549084   8.822441
    26  H    4.100306   4.333160   8.473487   9.237722   8.572664
    27  H    3.233440   2.183367   5.339878   5.896538   5.085597
    28  H    2.121065   3.180669   9.367294   9.711176   8.651364
    29  H    1.076456   2.163202   8.727244   8.670488   7.369100
    30  H    7.724096   6.410048   1.090726   2.191573   2.806518
    31  H    9.019923   7.749308   1.094122   2.173128   3.470890
    32  H    7.432576   6.214455   1.092287   2.196093   2.832802
    33  H    8.866641   7.567739   2.172978   1.092592   2.134827
    34  H    8.565265   7.353306   2.164781   1.093735   2.130978
    35  H    5.184309   3.890817   2.840797   3.018968   2.213691
    36  H    8.067560   6.926848   4.361878   2.898119   2.156869
    37  H    6.286817   5.354471   5.813636   4.699810   3.300499
    38  H    6.998474   6.663083   7.513780   6.864357   6.110069
    39  H    6.206324   6.113589   8.001826   7.657706   6.879340
    40  H    7.654842   7.604309   9.161116   8.599054   7.845890
    41  H    6.053854   6.315101   9.660842   9.115925   8.030648
    42  H    6.858281   6.846977   9.271802   8.474660   7.396459
    43  H    4.410898   3.872447   5.951049   5.596515   4.557319
    44  H    5.247260   5.457827   9.540383   8.808123   7.439890
    45  H    3.773599   3.740064   8.411980   7.802381   6.318881
    46  O    3.886513   2.657813   5.291525   5.314138   4.161403
    47  H    3.703090   2.653760   6.065513   6.210114   5.114764
    48  H    4.837412   3.609261   4.955737   4.875824   3.774290
    49  Ni   3.030197   1.911283   5.633810   5.385616   4.025275
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206280   0.000000
    13  C    2.216999   1.368825   0.000000
    14  N    1.409412   2.206629   1.342927   0.000000
    15  C    6.473430   6.765022   6.291326   6.091361   0.000000
    16  C    6.547757   6.758703   6.011995   5.850273   1.541868
    17  C    5.402887   5.768378   4.847973   4.561806   2.556859
    18  C    4.139420   4.858485   3.982082   3.430949   3.109065
    19  N    5.791331   6.034322   4.895764   4.684449   3.875984
    20  C    4.966778   5.398946   4.136400   3.758522   4.800979
    21  N    3.813849   4.607595   3.470392   2.792168   4.469826
    22  H    7.278861   9.484537   9.143846   7.818880   9.954770
    23  H    6.006413   8.177660   7.795585   6.483434   9.586494
    24  H    5.683659   7.882163   7.582683   6.275424   8.371334
    25  H    7.496148   9.592404   8.912416   7.583193   9.641788
    26  H    7.283957   9.387028   8.771717   7.450364   8.484773
    27  H    3.761483   5.884609   5.341706   4.003632   7.459801
    28  H    7.284370   9.056114   8.079937   6.885432   7.822011
    29  H    6.087083   7.414714   6.238577   5.264987   6.568349
    30  H    3.006896   4.110475   4.834660   4.335335   8.867373
    31  H    4.083206   4.725150   5.731970   5.449811   9.022833
    32  H    2.939799   4.213973   4.909497   4.330972   7.586949
    33  H    3.351652   2.832462   4.079896   4.336042   8.636652
    34  H    3.245802   2.948196   4.127540   4.284549   7.305733
    35  H    1.075698   3.260467   3.238965   2.185308   6.710381
    36  H    3.189561   1.014900   2.119332   3.179240   7.236436
    37  H    3.265748   2.169578   1.077344   2.164793   6.400947
    38  H    5.872794   5.959793   5.648735   5.586030   1.096862
    39  H    6.325788   6.963640   6.501646   6.083245   1.096992
    40  H    7.507457   7.694234   7.280218   7.151248   1.094332
    41  H    7.380091   7.748226   6.927338   6.658885   2.168081
    42  H    7.006515   6.877067   6.149399   6.219253   2.169984
    43  H    3.761882   4.703385   4.085617   3.428596   3.007347
    44  H    6.743052   6.821955   5.671017   5.583810   4.314004
    45  H    5.420481   5.775180   4.430144   4.112326   5.850917
    46  O    2.982678   4.496981   3.737842   2.644656   7.901944
    47  H    3.932121   5.456602   4.661862   3.593039   8.558045
    48  H    2.834546   4.052920   3.449181   2.595020   8.370390
    49  Ni   2.779489   4.117061   3.066248   1.913397   6.051487
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.507358   0.000000
    18  C    2.656357   1.388218   0.000000
    19  N    2.547167   1.404152   2.214338   0.000000
    20  C    3.695815   2.263686   2.222313   1.364376   0.000000
    21  N    3.762378   2.272289   1.403909   2.205889   1.348809
    22  H   10.147426   9.202602   8.049866   9.617344   8.835221
    23  H    9.631540   8.503512   7.271044   8.770798   7.817128
    24  H    8.632534   7.696011   6.481908   8.221498   7.486590
    25  H    9.468296   8.414085   7.446657   8.518361   7.682911
    26  H    8.498509   7.645429   6.728131   7.996325   7.389259
    27  H    7.381925   6.145695   4.861861   6.385238   5.396617
    28  H    7.313718   6.318224   5.722237   6.213576   5.580303
    29  H    5.709526   4.476932   4.041627   3.991595   3.193400
    30  H    9.250971   8.245615   6.934719   8.759870   7.928966
    31  H    9.655687   8.874979   7.642830   9.586264   8.950230
    32  H    8.195421   7.389228   6.109841   8.151386   7.540823
    33  H    9.000826   8.134156   7.048152   8.619901   7.960454
    34  H    7.892236   7.235768   6.205535   7.965489   7.531838
    35  H    6.868503   5.730363   4.373716   6.189110   5.337419
    36  H    7.253119   6.379515   5.609836   6.628763   6.096179
    37  H    5.906879   4.754246   4.155086   4.560454   3.854005
    38  H    2.196171   2.846240   3.116896   4.157814   4.926299
    39  H    2.196524   2.849406   3.059875   4.212178   4.960719
    40  H    2.170989   3.487604   4.186234   4.699086   5.750116
    41  H    1.099897   2.134361   3.307698   2.864461   4.071961
    42  H    1.099637   2.133731   3.364889   2.786829   4.033703
    43  H    3.100876   2.225660   1.076510   3.270634   3.244247
    44  H    2.820575   2.152921   3.195885   1.014827   2.119667
    45  H    4.668552   3.299226   3.270939   2.167092   1.078340
    46  O    7.513078   6.069526   4.892793   5.904361   4.643180
    47  H    8.097573   6.635471   5.513055   6.366035   5.063968
    48  H    8.013617   6.585404   5.421513   6.413180   5.162623
    49  Ni   5.574246   4.122470   2.981144   4.025276   2.857749
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.810733   0.000000
    23  H    6.798434   1.760966   0.000000
    24  H    6.350853   1.768601   1.786892   0.000000
    25  H    6.956806   2.498695   2.526215   3.094342   0.000000
    26  H    6.566253   2.490797   3.097916   2.549491   1.760718
    27  H    4.302257   3.899006   2.580496   2.610012   3.742286
    28  H    5.238576   5.057016   4.782733   4.733170   2.991016
    29  H    3.212963   6.762804   5.947237   5.901138   5.008017
    30  H    6.725368   7.253930   6.090679   5.917261   8.297530
    31  H    7.719074   8.255753   7.358847   6.870563   9.565205
    32  H    6.247874   6.967066   6.114366   5.423397   8.122790
    33  H    6.944001   9.561796   8.353533   8.067397  10.329214
    34  H    6.440616   9.309938   8.328731   7.677528  10.144409
    35  H    4.082922   6.246435   5.018133   4.655464   6.636842
    36  H    5.427414  10.461495   9.155091   8.855397  10.605337
    37  H    3.546256   9.936511   8.568904   8.410590   9.486714
    38  H    4.453409  10.056250   9.582867   8.390082   9.915796
    39  H    4.437046   9.058138   8.822052   7.513517   8.831343
    40  H    5.526453  10.825038  10.556233   9.271215  10.538547
    41  H    4.291536  10.264709   9.866874   8.859444   9.425035
    42  H    4.312917  11.150193  10.550037   9.610677  10.440737
    43  H    2.179210   7.563953   6.883796   5.910290   7.285691
    44  H    3.181442  10.497986   9.671546   9.153342   9.269085
    45  H    2.171609   9.167218   8.038340   7.936930   7.820333
    46  O    3.829067   6.290233   4.682420   5.155284   5.749347
    47  H    4.380850   6.000879   4.345099   5.106203   5.221520
    48  H    4.385778   6.954607   5.297900   5.818543   6.592167
    49  Ni   1.888173   6.753870   5.455882   5.366795   6.043376
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.797684   0.000000
    28  H    2.924420   4.214586   0.000000
    29  H    4.983553   4.244546   2.559728   0.000000
    30  H    8.205994   4.919114   9.082399   8.508158   0.000000
    31  H    9.231767   6.279992  10.322280   9.784231   1.764309
    32  H    7.656414   4.802083   8.688401   8.207924   1.778168
    33  H   10.140161   6.670399  10.552037   9.426979   2.545419
    34  H    9.661865   6.538061  10.168443   9.108390   3.080970
    35  H    6.409376   2.923427   6.730610   5.897527   2.711701
    36  H   10.393277   6.893338  10.038513   8.319301   4.674333
    37  H    9.388496   6.071137   8.383488   6.300717   5.878013
    38  H    8.819997   7.376670   8.309938   6.965923   8.178401
    39  H    7.574160   6.861462   7.145238   6.209462   8.568089
    40  H    9.300186   8.501041   8.664685   7.490438   9.815999
    41  H    8.410335   7.752536   7.071768   5.618667  10.078010
    42  H    9.539045   8.212168   8.236947   6.438619   9.759193
    43  H    6.425526   4.566727   5.908776   4.619198   6.312194
    44  H    8.769846   7.325699   6.790190   4.533182   9.728850
    45  H    7.754828   5.693080   5.701628   3.164919   8.333006
    46  O    6.172832   2.593413   5.607683   4.489970   4.724988
    47  H    5.895903   2.643597   5.229086   4.333785   5.409445
    48  H    7.049200   3.362334   6.578116   5.383492   4.319144
    49  Ni   6.004880   2.920254   5.047979   3.411615   5.429758
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.755237   0.000000
    33  H    2.486167   3.089036   0.000000
    34  H    2.493793   2.516301   1.750884   0.000000
    35  H    3.916179   2.529802   3.844786   3.674636   0.000000
    36  H    5.051293   4.828606   2.849421   3.076888   4.219256
    37  H    6.765056   5.980285   4.956006   5.038453   4.249907
    38  H    8.225360   6.899669   7.743211   6.372352   6.207392
    39  H    8.747482   7.213081   8.641784   7.288467   6.386496
    40  H    9.852805   8.466443   9.498908   8.091793   7.749062
    41  H   10.537640   9.008552   9.987916   8.885991   7.607599
    42  H   10.119885   8.768877   9.236983   8.166511   7.465837
    43  H    6.877142   5.293289   6.548713   5.544974   3.863668
    44  H   10.545680   9.139389   9.483274   8.843258   7.179882
    45  H    9.489623   8.151946   8.373623   8.147697   5.810885
    46  O    6.336389   5.222695   5.784466   6.143725   2.819171
    47  H    7.076508   5.974560   6.653639   7.065944   3.650465
    48  H    5.968207   5.087193   5.187401   5.788680   2.867411
    49  Ni   6.725448   5.341130   6.059259   5.930126   2.858482
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.560444   0.000000
    38  H    6.355068   5.811552   0.000000
    39  H    7.544865   6.751662   1.782343   0.000000
    40  H    8.089904   7.346807   1.769069   1.767095   0.000000
    41  H    8.285918   6.802494   3.091093   2.531564   2.484307
    42  H    7.238270   5.887306   2.536397   3.092537   2.485194
    43  H    5.482300   4.499919   2.856552   2.726778   4.091024
    44  H    7.335723   5.193737   4.689057   4.774465   4.965080
    45  H    6.443629   4.004607   5.972903   6.026884   6.771171
    46  O    5.428242   4.278145   7.648675   7.643724   8.996245
    47  H    6.371079   5.113272   8.394443   8.247298   9.647991
    48  H    4.907779   4.012543   8.006483   8.188951   9.459980
    49  Ni   5.073081   3.469733   5.881032   5.858909   7.141582
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760762   0.000000
    43  H    3.791793   3.890480   0.000000
    44  H    2.922502   2.782219   4.227831   0.000000
    45  H    4.961687   4.899481   4.254155   2.564728   0.000000
    46  O    8.055673   8.065753   4.961881   6.760424   4.594056
    47  H    8.541462   8.687144   5.638160   7.172034   4.882580
    48  H    8.643882   8.478865   5.466188   7.250141   5.074509
    49  Ni   6.116069   6.142238   3.222267   4.937460   3.106562
                   46         47         48         49
    46  O    0.000000
    47  H    0.975985   0.000000
    48  H    0.972730   1.627413   0.000000
    49  Ni   1.948894   2.576306   2.577701   0.000000
 Stoichiometry    C15H26N6NiO(2+)
 Framework group  C1[X(C15H26N6NiO)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.568536    2.179811    1.790392
      2          6           0       -4.975785    0.787138    1.255086
      3          6           0       -3.883199    0.158712    0.433484
      4          6           0       -2.657490    0.670102    0.056279
      5          7           0       -3.925871   -1.122514   -0.137178
      6          6           0       -2.762709   -1.360331   -0.817915
      7          7           0       -1.971490   -0.280764   -0.726197
      8          6           0        2.050635    4.445036    1.807696
      9          6           0        3.225157    3.709582    1.129365
     10          6           0        2.762786    2.591104    0.235389
     11          6           0        1.502671    2.041370    0.095409
     12          7           0        3.569817    1.866931   -0.655691
     13          6           0        2.815424    0.921516   -1.296601
     14          7           0        1.548968    1.004016   -0.857584
     15          6           0        2.268726   -3.752733    2.878721
     16          6           0        1.967624   -4.340247    1.485336
     17          6           0        1.389638   -3.344188    0.512749
     18          6           0        0.970367   -2.027126    0.642020
     19          7           0        1.165148   -3.664631   -0.835792
     20          6           0        0.632798   -2.587276   -1.481881
     21          7           0        0.504776   -1.572922   -0.602119
     22          1           0       -5.382243    2.597264    2.391225
     23          1           0       -4.378813    2.886587    0.973330
     24          1           0       -3.679523    2.120488    2.428345
     25          1           0       -5.883458    0.884537    0.642275
     26          1           0       -5.235379    0.128582    2.094395
     27          1           0       -2.228506    1.619728    0.317432
     28          1           0       -4.702343   -1.771026   -0.064216
     29          1           0       -2.542155   -2.274441   -1.341858
     30          1           0        1.374728    4.882439    1.071821
     31          1           0        2.433031    5.257573    2.432724
     32          1           0        1.482958    3.782034    2.464400
     33          1           0        3.822292    4.417598    0.549795
     34          1           0        3.887801    3.303650    1.899027
     35          1           0        0.593861    2.330081    0.593241
     36          1           0        4.557850    2.030089   -0.820590
     37          1           0        3.193450    0.238643   -2.039199
     38          1           0        3.001888   -2.938805    2.823030
     39          1           0        1.359606   -3.373936    3.361842
     40          1           0        2.684965   -4.531207    3.525471
     41          1           0        1.267198   -5.181569    1.591887
     42          1           0        2.891196   -4.758205    1.059273
     43          1           0        0.978641   -1.401493    1.518027
     44          1           0        1.370564   -4.562245   -1.262369
     45          1           0        0.377083   -2.565784   -2.529242
     46          8           0       -0.773706    1.824838   -1.819687
     47          1           0       -1.648727    1.867907   -2.249837
     48          1           0       -0.138634    2.470042   -2.175497
     49         28           0       -0.140563    0.134898   -1.083874
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2038375      0.1816299      0.1220086
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       91 beta electrons
       nuclear repulsion energy      2237.9484861850 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13293 LenP2D=   52607.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.43D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Ni_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999741   -0.003631    0.003409    0.022217 Ang=  -2.61 deg.
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1159.76509613     A.U. after   16 cycles
            NFock= 16  Conv=0.17D-08     -V/T= 2.0635
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13293 LenP2D=   52607.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000417411   -0.000021838   -0.000991687
      3        6          -0.001393984   -0.000166570   -0.000035765
      4        6           0.000876048    0.000175404    0.000505378
      5        7           0.000334465    0.000490730   -0.000608501
      6        6          -0.000475536   -0.003184351   -0.000471681
      7        7           0.001826043    0.002583124    0.000303927
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.001365659   -0.001947798   -0.001635457
     10        6          -0.001461995   -0.001147992    0.001329181
     11        6           0.000616486    0.001678431   -0.001154874
     12        7           0.000228543    0.000356699   -0.000181549
     13        6           0.000814027   -0.000096933    0.000077937
     14        7          -0.001571432   -0.002223034   -0.000791946
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000322671   -0.000238428   -0.000160133
     17        6           0.000907984   -0.000103292   -0.000335228
     18        6          -0.000551011    0.000338512   -0.000082129
     19        7          -0.000053846   -0.000287333    0.000775190
     20        6          -0.000362904    0.000728171    0.000666973
     21        7           0.000443570   -0.000545130   -0.002877067
     22        1           0.000373988   -0.000123714    0.000442677
     23        1           0.000429378    0.000329036   -0.000492081
     24        1           0.000234972    0.000372408    0.000468554
     25        1           0.000112333   -0.000326694    0.000182244
     26        1           0.000483631   -0.000136111    0.000573622
     27        1          -0.001155985    0.000824609   -0.000245635
     28        1           0.000084780   -0.000595975   -0.000076910
     29        1           0.000499638   -0.000125577   -0.000233171
     30        1          -0.003287434   -0.001298002   -0.001929484
     31        1          -0.000235565    0.000637437   -0.000382386
     32        1           0.001583428   -0.002732925    0.001210487
     33        1          -0.002159049    0.003235340   -0.001754822
     34        1           0.002862447    0.001798696    0.002010463
     35        1           0.000387500   -0.000452453    0.001004094
     36        1           0.000229781    0.000237519    0.000505793
     37        1           0.000628232   -0.000047495    0.000030712
     38        1           0.000073740    0.000013473    0.000014254
     39        1           0.000027076   -0.000025944    0.000056959
     40        1          -0.000028018    0.000013189    0.000023977
     41        1           0.000080384   -0.000038214   -0.000059201
     42        1           0.000081718    0.000078013    0.000025563
     43        1          -0.000065833   -0.000006957    0.000154381
     44        1          -0.000005441    0.000088949   -0.000154708
     45        1           0.000072340    0.000037199   -0.000089969
     46        8           0.003263667   -0.003451268   -0.001702642
     47        1          -0.001180718   -0.000876844    0.000601069
     48        1          -0.001443922    0.003517966   -0.000564012
     49       28          -0.001903304    0.001130987    0.003812366
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003812366 RMS     0.001154449

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004222962 RMS     0.000725000
 Search for a local minimum.
 Step number  15 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   14   15
 DE= -8.12D-04 DEPred=-9.54D-04 R= 8.51D-01
 TightC=F SS=  1.41D+00  RLast= 7.81D-01 DXNew= 5.0454D+00 2.3423D+00
 Trust test= 8.51D-01 RLast= 7.81D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00143   0.00229   0.00230   0.00233   0.00301
     Eigenvalues ---    0.00719   0.00882   0.01101   0.01249   0.01324
     Eigenvalues ---    0.01394   0.01410   0.01498   0.01562   0.01789
     Eigenvalues ---    0.01827   0.01850   0.01871   0.01902   0.01956
     Eigenvalues ---    0.01979   0.02008   0.02111   0.02134   0.02164
     Eigenvalues ---    0.02248   0.02278   0.02293   0.02387   0.02879
     Eigenvalues ---    0.03309   0.03882   0.03898   0.04080   0.04210
     Eigenvalues ---    0.04611   0.05272   0.05293   0.05305   0.05368
     Eigenvalues ---    0.05379   0.05487   0.05574   0.05589   0.05606
     Eigenvalues ---    0.07119   0.08858   0.09302   0.09447   0.09621
     Eigenvalues ---    0.10880   0.12050   0.12509   0.12626   0.12959
     Eigenvalues ---    0.13025   0.13944   0.14368   0.15928   0.15988
     Eigenvalues ---    0.15996   0.15996   0.15998   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16003
     Eigenvalues ---    0.16005   0.16017   0.16023   0.16038   0.16074
     Eigenvalues ---    0.16119   0.16225   0.16909   0.22108   0.22227
     Eigenvalues ---    0.22486   0.22781   0.22823   0.23260   0.23533
     Eigenvalues ---    0.24028   0.24281   0.24824   0.24945   0.25165
     Eigenvalues ---    0.25351   0.27356   0.27762   0.28020   0.31734
     Eigenvalues ---    0.32146   0.32222   0.33709   0.33718   0.33764
     Eigenvalues ---    0.33836   0.33850   0.34007   0.34021   0.34023
     Eigenvalues ---    0.34089   0.34111   0.34174   0.34238   0.34257
     Eigenvalues ---    0.34389   0.35619   0.36059   0.36197   0.36292
     Eigenvalues ---    0.36336   0.36360   0.37796   0.39160   0.39389
     Eigenvalues ---    0.40363   0.42654   0.42843   0.42908   0.45363
     Eigenvalues ---    0.45424   0.45572   0.45588   0.45647   0.45928
     Eigenvalues ---    0.49494   0.49884   0.50116   0.53100   0.54344
     Eigenvalues ---    0.54391   0.54625   0.561701000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    15   14   13   12
 RFO step:  Lambda=-2.83868445D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.21854   -0.38607   -0.42721    0.59473
 Iteration  1 RMS(Cart)=  0.07176154 RMS(Int)=  0.00226745
 Iteration  2 RMS(Cart)=  0.00399339 RMS(Int)=  0.00045813
 Iteration  3 RMS(Cart)=  0.00001178 RMS(Int)=  0.00045807
 New curvilinear step failed, DQL= 3.66D-08 SP=-9.60D-02.
 ITry= 1 IFail=1 DXMaxC= 2.98D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06787533 RMS(Int)=  0.00203565
 Iteration  2 RMS(Cart)=  0.00356335 RMS(Int)=  0.00045728
 Iteration  3 RMS(Cart)=  0.00000958 RMS(Int)=  0.00045724
 New curvilinear step failed, DQL= 2.97D-08 SP=-1.07D-01.
 ITry= 2 IFail=1 DXMaxC= 2.79D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06410420 RMS(Int)=  0.00181966
 Iteration  2 RMS(Cart)=  0.00316112 RMS(Int)=  0.00045788
 Iteration  3 RMS(Cart)=  0.00000774 RMS(Int)=  0.00045785
 New curvilinear step failed, DQL= 2.39D-08 SP=-1.23D-01.
 ITry= 3 IFail=1 DXMaxC= 2.63D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06047069 RMS(Int)=  0.00162037
 Iteration  2 RMS(Cart)=  0.00278750 RMS(Int)=  0.00045954
 Iteration  3 RMS(Cart)=  0.00000623 RMS(Int)=  0.00045952
 New curvilinear step failed, DQL= 1.87D-08 SP=-1.05D-01.
 ITry= 4 IFail=1 DXMaxC= 2.55D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05700208 RMS(Int)=  0.00143894
 Iteration  2 RMS(Cart)=  0.00244326 RMS(Int)=  0.00046192
 Iteration  3 RMS(Cart)=  0.00000504 RMS(Int)=  0.00046191
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00046191
 ITry= 5 IFail=0 DXMaxC= 2.48D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39524   0.00086   0.00000   0.00000   0.00000  -6.39524
    Y1       -5.00425   0.00024   0.00000   0.00000   0.00000  -5.00425
    Z1        5.81252  -0.00039   0.00000   0.00000   0.00000   5.81252
    X8       -3.86641  -0.00015  -0.00001   0.00000   0.00000  -3.86641
    Y8        7.95291  -0.00168   0.00001   0.00000   0.00000   7.95291
    Z8        5.10348  -0.00177   0.00000   0.00000   0.00000   5.10348
   X15        9.87686   0.00013   0.00000   0.00000   0.00000   9.87686
   Y15        0.52826  -0.00009  -0.00001   0.00000   0.00000   0.52826
   Z15        4.60240  -0.00008   0.00000   0.00000   0.00000   4.60240
    R1        2.92263   0.00050   0.00220   0.00120   0.00281   2.92544
    R2        2.06783   0.00014   0.00001   0.00052  -0.00008   2.06776
    R3        2.07278   0.00021   0.00107  -0.00076   0.00063   2.07341
    R4        2.07082   0.00061   0.00170   0.00029   0.00230   2.07312
    R5        2.84320   0.00023  -0.00005   0.00121   0.00106   2.84427
    R6        2.07775   0.00008   0.00028  -0.00086  -0.00024   2.07751
    R7        2.07485   0.00072   0.00179  -0.00001   0.00179   2.07664
    R8        2.60903   0.00079   0.00088   0.00081   0.00195   2.61098
    R9        2.65169   0.00093   0.00076   0.00173   0.00179   2.65348
   R10        2.66379   0.00068   0.00108   0.00066   0.00190   2.66568
   R11        2.03004   0.00116   0.00211   0.00097   0.00270   2.03274
   R12        2.58617  -0.00026   0.00009  -0.00126  -0.00085   2.58532
   R13        1.91674   0.00060   0.00131  -0.00020   0.00119   1.91793
   R14        2.53527   0.00273   0.00480   0.00000   0.00469   2.53995
   R15        2.03421   0.00054   0.00113   0.00031   0.00132   2.03553
   R16        3.61180  -0.00018   0.00319  -0.00100   0.00304   3.61484
   R17        2.91565   0.00234   0.01050  -0.00203   0.00895   2.92460
   R18        2.06117   0.00402   0.01274  -0.00186   0.01178   2.07295
   R19        2.06759   0.00028   0.00105  -0.00032   0.00072   2.06831
   R20        2.06412   0.00330   0.01100  -0.00252   0.00964   2.07376
   R21        2.84338   0.00033   0.00148  -0.00082   0.00112   2.84450
   R22        2.06470   0.00422   0.01395  -0.00260   0.01239   2.07709
   R23        2.06686   0.00390   0.01225  -0.00234   0.01085   2.07771
   R24        2.61144   0.00003  -0.00025   0.00006   0.00020   2.61164
   R25        2.65219   0.00028   0.00084  -0.00068   0.00034   2.65252
   R26        2.66340   0.00066   0.00148  -0.00017   0.00160   2.66501
   R27        2.03277   0.00064   0.00230  -0.00051   0.00199   2.03477
   R28        2.58670   0.00079   0.00109   0.00012   0.00097   2.58768
   R29        1.91788   0.00017   0.00039  -0.00009   0.00034   1.91822
   R30        2.53776   0.00090   0.00183  -0.00077   0.00134   2.53911
   R31        2.03589   0.00034   0.00111  -0.00035   0.00090   2.03678
   R32        3.61580  -0.00030  -0.00536   0.00397  -0.00270   3.61309
   R33        2.91371   0.00019   0.00066   0.00023   0.00081   2.91451
   R34        2.07277  -0.00001   0.00009  -0.00012  -0.00001   2.07276
   R35        2.07301   0.00003   0.00013  -0.00004   0.00034   2.07336
   R36        2.06799  -0.00002  -0.00009   0.00008  -0.00027   2.06771
   R37        2.84849  -0.00021  -0.00073   0.00023  -0.00037   2.84813
   R38        2.07850   0.00006   0.00006   0.00013   0.00014   2.07864
   R39        2.07801   0.00008   0.00006   0.00012   0.00013   2.07815
   R40        2.62335   0.00041   0.00051  -0.00017   0.00075   2.62410
   R41        2.65346  -0.00041  -0.00079   0.00074  -0.00039   2.65307
   R42        2.65300   0.00002  -0.00036   0.00058   0.00025   2.65326
   R43        2.03431   0.00016   0.00033   0.00022   0.00046   2.03477
   R44        2.57830   0.00027   0.00079  -0.00055   0.00034   2.57863
   R45        1.91774   0.00006   0.00019  -0.00012   0.00012   1.91786
   R46        2.54888  -0.00079  -0.00126   0.00041  -0.00105   2.54783
   R47        2.03777   0.00005   0.00007   0.00004   0.00009   2.03786
   R48        3.56813   0.00000   0.00062   0.00582   0.00437   3.57250
   R49        1.84434   0.00114   0.00296  -0.00151   0.00205   1.84640
   R50        1.83819   0.00377   0.00592  -0.00046   0.00564   1.84384
   R51        3.68288  -0.00041   0.00096  -0.00821  -0.00396   3.67892
    A1        1.91534  -0.00012  -0.00039   0.00118   0.00057   1.91591
    A2        1.94760  -0.00041  -0.00137  -0.00222  -0.00267   1.94493
    A3        1.94591   0.00016  -0.00034   0.00089   0.00000   1.94591
    A4        1.86692   0.00058   0.00319   0.00620   0.00716   1.87408
    A5        1.87997  -0.00019   0.00025  -0.00494  -0.00273   1.87724
    A6        1.90521   0.00001  -0.00118  -0.00101  -0.00206   1.90315
    A7        1.95401   0.00011  -0.00126   0.00428   0.00236   1.95637
    A8        1.90765   0.00033   0.00039   0.00525   0.00302   1.91067
    A9        1.91535  -0.00037   0.00033  -0.00679  -0.00389   1.91146
   A10        1.90936   0.00004   0.00091   0.00109   0.00129   1.91065
   A11        1.91623  -0.00008   0.00033  -0.00309  -0.00181   1.91442
   A12        1.85876  -0.00003  -0.00068  -0.00094  -0.00112   1.85764
   A13        2.26423   0.00032   0.00142   0.00222   0.00376   2.26799
   A14        2.19120  -0.00042  -0.00151  -0.00162  -0.00323   2.18798
   A15        1.82770   0.00010  -0.00018  -0.00051  -0.00049   1.82721
   A16        1.91118   0.00008   0.00188  -0.00252   0.00007   1.91125
   A17        2.23386   0.00004  -0.00044   0.00078   0.00011   2.23397
   A18        2.13756  -0.00011  -0.00118   0.00225   0.00026   2.13782
   A19        1.91252   0.00035  -0.00008   0.00252   0.00158   1.91410
   A20        2.18684  -0.00012  -0.00022  -0.00037  -0.00053   2.18631
   A21        2.18379  -0.00023   0.00028  -0.00214  -0.00109   2.18270
   A22        1.90436  -0.00019   0.00121  -0.00345  -0.00077   1.90359
   A23        2.16979   0.00008  -0.00077   0.00186   0.00036   2.17015
   A24        2.20901   0.00011  -0.00052   0.00152   0.00040   2.20942
   A25        1.86894  -0.00035  -0.00279   0.00388  -0.00036   1.86858
   A26        2.00797  -0.00144   0.00054   0.00093   0.00314   2.01111
   A27        2.38498   0.00186  -0.00166  -0.00039  -0.00233   2.38266
   A28        1.94580   0.00042   0.00149  -0.00089   0.00099   1.94679
   A29        1.91675  -0.00054  -0.00316   0.00117  -0.00227   1.91448
   A30        1.95048  -0.00064  -0.00167  -0.00241  -0.00310   1.94738
   A31        1.87987  -0.00009  -0.00284   0.00060  -0.00249   1.87738
   A32        1.90390   0.00006  -0.00082  -0.00086  -0.00155   1.90235
   A33        1.86393   0.00082   0.00716   0.00264   0.00873   1.87267
   A34        1.96234  -0.00196  -0.00672  -0.00180  -0.00729   1.95505
   A35        1.91810   0.00012  -0.00201  -0.00293  -0.00394   1.91416
   A36        1.90576   0.00067   0.00340   0.00169   0.00424   1.91000
   A37        1.91185   0.00090   0.00281  -0.00001   0.00270   1.91455
   A38        1.90539   0.00065   0.00316   0.00269   0.00464   1.91003
   A39        1.85737  -0.00029  -0.00030   0.00053   0.00009   1.85746
   A40        2.26023   0.00074   0.00422  -0.00087   0.00442   2.26465
   A41        2.19454  -0.00045  -0.00421   0.00182  -0.00370   2.19084
   A42        1.82840  -0.00030  -0.00003  -0.00096  -0.00074   1.82766
   A43        1.90851   0.00080   0.00117   0.00050   0.00134   1.90985
   A44        2.23540  -0.00049  -0.00117  -0.00101  -0.00128   2.23411
   A45        2.13912  -0.00031  -0.00066   0.00043   0.00009   2.13922
   A46        1.91426   0.00012  -0.00014   0.00098   0.00054   1.91479
   A47        2.18953  -0.00041  -0.00164  -0.00065  -0.00194   2.18759
   A48        2.17912   0.00029   0.00162  -0.00034   0.00151   2.18063
   A49        1.90101   0.00013   0.00059  -0.00059   0.00028   1.90129
   A50        2.17382  -0.00010  -0.00059   0.00016  -0.00054   2.17329
   A51        2.20829  -0.00002   0.00015   0.00034   0.00032   2.20860
   A52        1.87260  -0.00075  -0.00134   0.00009  -0.00144   1.87116
   A53        1.96631   0.00142   0.00621   0.00049   0.00795   1.97426
   A54        2.44363  -0.00068  -0.00634  -0.00127  -0.00787   2.43576
   A55        1.94701   0.00002   0.00010   0.00034   0.00031   1.94732
   A56        1.94736   0.00004  -0.00007   0.00038   0.00001   1.94737
   A57        1.91485   0.00002   0.00050  -0.00067   0.00022   1.91507
   A58        1.89660   0.00000   0.00021   0.00014   0.00014   1.89674
   A59        1.87931  -0.00005  -0.00047  -0.00016  -0.00040   1.87891
   A60        1.87609  -0.00005  -0.00030  -0.00005  -0.00033   1.87576
   A61        1.98907  -0.00010  -0.00163   0.00180   0.00004   1.98911
   A62        1.90527   0.00006   0.00084   0.00053   0.00109   1.90636
   A63        1.90811  -0.00003  -0.00042  -0.00135  -0.00153   1.90658
   A64        1.90051   0.00003   0.00098  -0.00057   0.00047   1.90099
   A65        1.89992   0.00008   0.00091  -0.00072   0.00033   1.90025
   A66        1.85631  -0.00003  -0.00062   0.00020  -0.00044   1.85587
   A67        2.32218   0.00000  -0.00120   0.00084  -0.00013   2.32205
   A68        2.12960   0.00032   0.00194  -0.00075   0.00099   2.13059
   A69        1.83140  -0.00032  -0.00075  -0.00010  -0.00086   1.83053
   A70        1.90137   0.00009   0.00098  -0.00087   0.00035   1.90172
   A71        2.24571  -0.00004  -0.00017  -0.00052  -0.00042   2.24530
   A72        2.13609  -0.00005  -0.00082   0.00137   0.00007   2.13616
   A73        1.91449   0.00015  -0.00013   0.00106   0.00061   1.91509
   A74        2.18119   0.00003   0.00054  -0.00020   0.00038   2.18157
   A75        2.18751  -0.00018  -0.00047  -0.00087  -0.00103   2.18648
   A76        1.89864   0.00010   0.00075  -0.00142  -0.00001   1.89862
   A77        2.17511  -0.00013  -0.00065   0.00003  -0.00068   2.17443
   A78        2.20933   0.00004  -0.00011   0.00146   0.00071   2.21004
   A79        1.87889  -0.00002  -0.00086   0.00134  -0.00008   1.87881
   A80        2.25503  -0.00089  -0.00453   0.00738   0.00072   2.25575
   A81        2.14865   0.00091   0.00483  -0.00863  -0.00081   2.14784
   A82        1.97670  -0.00019  -0.00045   0.00308   0.00173   1.97843
   A83        2.08970   0.00054   0.00265   0.00109   0.00359   2.09330
   A84        2.09574   0.00015  -0.00343   0.03318   0.01677   2.11250
   A85        2.74538   0.00040  -0.00477   0.00250  -0.00195   2.74343
   A86        1.65385   0.00071  -0.00008   0.00606   0.00653   1.66037
   A87        1.51880  -0.00033   0.00228  -0.00114   0.00377   1.52256
   A88        1.64975  -0.00059   0.00240  -0.00375  -0.00318   1.64657
   A89        1.50840   0.00077   0.00962   0.00211   0.00817   1.51656
   A90        3.01241  -0.00166  -0.03407  -0.01006  -0.03997   2.97244
    D1       -3.12952   0.00036   0.00137  -0.02210  -0.01181  -3.14133
    D2        1.03530   0.00002   0.00077  -0.02989  -0.01709   1.01822
    D3       -0.99710   0.00008   0.00118  -0.02790  -0.01525  -1.01235
    D4        1.08742  -0.00003  -0.00149  -0.02918  -0.01941   1.06800
    D5       -1.03095  -0.00037  -0.00209  -0.03696  -0.02469  -1.05564
    D6       -3.06335  -0.00032  -0.00169  -0.03497  -0.02285  -3.08620
    D7       -1.04809   0.00015   0.00121  -0.02692  -0.01485  -1.06293
    D8        3.11673  -0.00020   0.00061  -0.03471  -0.02012   3.09661
    D9        1.08433  -0.00014   0.00101  -0.03272  -0.01828   1.06605
   D10       -0.06575  -0.00036  -0.08178   0.00523  -0.07841  -0.14416
   D11        3.08914  -0.00057  -0.09590  -0.00536  -0.09876   2.99038
   D12        2.05164   0.00015  -0.08149   0.01542  -0.07214   1.97949
   D13       -1.07667  -0.00006  -0.09560   0.00483  -0.09249  -1.16916
   D14       -2.19766   0.00010  -0.08159   0.01314  -0.07379  -2.27145
   D15        0.95722  -0.00012  -0.09570   0.00255  -0.09414   0.86308
   D16       -3.13057  -0.00050  -0.01349  -0.01153  -0.01998   3.13263
   D17        0.04738  -0.00065  -0.02197  -0.02762  -0.03845   0.00893
   D18       -0.00016  -0.00033  -0.00153  -0.00263  -0.00285  -0.00302
   D19       -3.10539  -0.00047  -0.01001  -0.01872  -0.02132  -3.12671
   D20        3.13830   0.00044   0.00826   0.01428   0.01663  -3.12826
   D21        0.00543   0.00023   0.01219   0.01277   0.01981   0.02524
   D22        0.00728   0.00026  -0.00285   0.00584   0.00047   0.00774
   D23       -3.12559   0.00006   0.00108   0.00433   0.00365  -3.12194
   D24       -0.00705   0.00029   0.00535  -0.00150   0.00428  -0.00276
   D25       -2.96568  -0.00030   0.01528  -0.02015   0.00268  -2.96300
   D26        3.10058   0.00042   0.01324   0.01350   0.02153   3.12211
   D27        0.14194  -0.00016   0.02318  -0.00514   0.01993   0.16187
   D28       -0.01204  -0.00009   0.00635  -0.00701   0.00222  -0.00982
   D29        3.13562  -0.00019   0.00059   0.00554   0.00406   3.13967
   D30        3.12084   0.00012   0.00242  -0.00550  -0.00095   3.11989
   D31       -0.01468   0.00002  -0.00334   0.00705   0.00089  -0.01379
   D32        0.01156  -0.00012  -0.00706   0.00518  -0.00393   0.00764
   D33        2.91067   0.00001  -0.01919   0.03031  -0.00082   2.90985
   D34       -3.13627  -0.00002  -0.00117  -0.00773  -0.00581   3.14110
   D35       -0.23716   0.00011  -0.01329   0.01740  -0.00271  -0.23987
   D36        0.31052  -0.00008   0.04571  -0.03108   0.02739   0.33792
   D37        2.29728   0.00058   0.04708  -0.02279   0.03341   2.33070
   D38       -0.97000  -0.00105   0.01303  -0.03199  -0.00532  -0.97532
   D39       -2.57493  -0.00037   0.05919  -0.05788   0.02452  -2.55041
   D40       -0.58817   0.00030   0.06056  -0.04959   0.03054  -0.55763
   D41        2.42773  -0.00133   0.02651  -0.05879  -0.00820   2.41954
   D42       -1.04329  -0.00003  -0.00311  -0.01350  -0.01109  -1.05438
   D43        1.09118  -0.00014  -0.00545  -0.01685  -0.01540   1.07578
   D44        3.12238  -0.00003  -0.00501  -0.01691  -0.01509   3.10728
   D45       -3.12544   0.00017   0.00153  -0.01445  -0.00713  -3.13258
   D46       -0.99097   0.00006  -0.00082  -0.01780  -0.01145  -1.00242
   D47        1.04022   0.00017  -0.00037  -0.01786  -0.01114   1.02908
   D48        1.09250  -0.00011  -0.00429  -0.01699  -0.01459   1.07791
   D49       -3.05621  -0.00022  -0.00663  -0.02034  -0.01891  -3.07512
   D50       -1.02502  -0.00011  -0.00619  -0.02039  -0.01860  -1.04362
   D51       -0.17155   0.00000   0.06779   0.08488   0.11872  -0.05283
   D52        2.97539   0.00008   0.07167   0.08700   0.12384   3.09923
   D53       -2.30955   0.00054   0.07292   0.08987   0.12679  -2.18276
   D54        0.83739   0.00062   0.07679   0.09198   0.13191   0.96930
   D55        1.94618   0.00001   0.06980   0.08771   0.12250   2.06868
   D56       -1.19006   0.00010   0.07368   0.08983   0.12762  -1.06245
   D57       -3.13408  -0.00047  -0.00043  -0.00843  -0.00546  -3.13954
   D58        0.02634  -0.00037  -0.01794  -0.00343  -0.01993   0.00641
   D59        0.00302  -0.00054  -0.00372  -0.01020  -0.00978  -0.00675
   D60       -3.11974  -0.00044  -0.02123  -0.00520  -0.02425   3.13920
   D61        3.13480   0.00023   0.00294  -0.00030   0.00273   3.13753
   D62       -0.03099   0.00033   0.00820  -0.00091   0.00773  -0.02326
   D63       -0.00253   0.00030   0.00598   0.00139   0.00678   0.00425
   D64        3.11487   0.00040   0.01124   0.00078   0.01178   3.12665
   D65       -0.00249   0.00060   0.00016   0.01555   0.00943   0.00694
   D66        3.10831   0.00040  -0.01402  -0.00084  -0.01422   3.09409
   D67        3.12152   0.00050   0.01652   0.01086   0.02294  -3.13872
   D68       -0.05087   0.00030   0.00234  -0.00553  -0.00071  -0.05158
   D69        0.00106   0.00007  -0.00613   0.00835  -0.00112  -0.00006
   D70        3.13099   0.00013   0.00712   0.00050   0.00747   3.13846
   D71       -3.11651  -0.00002  -0.01147   0.00896  -0.00604  -3.12255
   D72        0.01342   0.00004   0.00178   0.00111   0.00255   0.01597
   D73        0.00085  -0.00041   0.00365  -0.01442  -0.00498  -0.00413
   D74       -3.09651  -0.00017   0.02232   0.00905   0.02802  -3.06849
   D75       -3.12879  -0.00047  -0.00989  -0.00638  -0.01378   3.14062
   D76        0.05703  -0.00023   0.00878   0.01709   0.01923   0.07626
   D77       -0.12464  -0.00019  -0.03347  -0.01130  -0.04011  -0.16475
   D78       -2.11215  -0.00109  -0.03432  -0.02139  -0.04792  -2.16007
   D79        1.15788   0.00056  -0.00225  -0.01103  -0.00822   1.14966
   D80        2.97119  -0.00047  -0.05336  -0.03560  -0.07457   2.89662
   D81        0.98367  -0.00137  -0.05422  -0.04568  -0.08237   0.90130
   D82       -2.02948   0.00028  -0.02215  -0.03533  -0.04268  -2.07216
   D83       -1.05926  -0.00003   0.00175  -0.00479  -0.00087  -1.06013
   D84        3.09502  -0.00004   0.00099  -0.00569  -0.00232   3.09270
   D85        1.07099  -0.00002   0.00151  -0.00548  -0.00155   1.06944
   D86        1.06575   0.00002   0.00204  -0.00411  -0.00045   1.06530
   D87       -1.06316   0.00001   0.00128  -0.00501  -0.00190  -1.06506
   D88       -3.08718   0.00003   0.00180  -0.00480  -0.00113  -3.08831
   D89       -3.14023   0.00000   0.00195  -0.00437  -0.00072  -3.14095
   D90        1.01404  -0.00001   0.00119  -0.00526  -0.00216   1.01188
   D91       -1.00999   0.00001   0.00170  -0.00505  -0.00139  -1.01138
   D92       -0.10656  -0.00002   0.01119  -0.01752   0.00052  -0.10603
   D93        3.03926   0.00003   0.01202  -0.01788   0.00106   3.04032
   D94        2.02497   0.00001   0.01187  -0.01603   0.00231   2.02728
   D95       -1.11240   0.00006   0.01270  -0.01638   0.00284  -1.10955
   D96       -2.24131   0.00003   0.01216  -0.01648   0.00222  -2.23909
   D97        0.90450   0.00008   0.01299  -0.01683   0.00276   0.90726
   D98       -3.13682   0.00014   0.00136  -0.00553  -0.00213  -3.13895
   D99        0.00974  -0.00004  -0.00109  -0.00022  -0.00117   0.00857
   D100       0.00106   0.00010   0.00061  -0.00522  -0.00260  -0.00153
   D101      -3.13556  -0.00008  -0.00184   0.00009  -0.00164  -3.13720
   D102       3.13624  -0.00003  -0.00016   0.00740   0.00439   3.14063
   D103      -0.00715  -0.00011  -0.00460   0.00264  -0.00292  -0.01008
   D104      -0.00216   0.00001   0.00046   0.00713   0.00480   0.00264
   D105       3.13763  -0.00007  -0.00398   0.00237  -0.00252   3.13511
   D106       0.00039  -0.00017  -0.00148   0.00153  -0.00049  -0.00010
   D107      -3.10378  -0.00017   0.00453  -0.00125   0.00431  -3.09946
   D108       3.13739  -0.00001   0.00078  -0.00338  -0.00138   3.13601
   D109       0.03322  -0.00001   0.00678  -0.00617   0.00342   0.03664
   D110       0.00248  -0.00012  -0.00141  -0.00643  -0.00528  -0.00280
   D111       3.12920  -0.00003  -0.00349  -0.00185  -0.00456   3.12464
   D112      -3.13730  -0.00003   0.00301  -0.00165   0.00206  -3.13524
   D113      -0.01058   0.00005   0.00093   0.00293   0.00278  -0.00780
   D114      -0.00176   0.00017   0.00175   0.00300   0.00352   0.00176
   D115       3.10522   0.00013  -0.00471   0.00597  -0.00088   3.10434
   D116      -3.12811   0.00009   0.00388  -0.00168   0.00280  -3.12531
   D117      -0.02113   0.00004  -0.00257   0.00129  -0.00160  -0.02273
   D118      -1.60843  -0.00010  -0.00020   0.00502   0.00178  -1.60665
   D119       1.17119   0.00039  -0.00442   0.00878   0.00112   1.17231
   D120       2.86578   0.00015   0.00763  -0.01425  -0.00074   2.86505
   D121       1.57573  -0.00007   0.00718   0.00159   0.00722   1.58296
   D122      -1.92783   0.00041   0.00297   0.00536   0.00656  -1.92127
   D123      -0.23323   0.00018   0.01502  -0.01767   0.00470  -0.22853
   D124      -0.54622   0.00070  -0.04854   0.02769  -0.03191  -0.57814
   D125       2.97492   0.00042  -0.04187   0.02536  -0.02654   2.94838
   D126       1.27124   0.00062  -0.05510   0.04803  -0.02654   1.24470
   D127       3.13827  -0.00029  -0.05073  -0.05037  -0.08085   3.05741
   D128       0.37623  -0.00057  -0.04406  -0.05270  -0.07548   0.30075
   D129      -1.32746  -0.00037  -0.05728  -0.03003  -0.07548  -1.40293
         Item               Value     Threshold  Converged?
 Maximum Force            0.004223     0.000450     NO 
 RMS     Force            0.000719     0.000300     NO 
 Maximum Displacement     0.248240     0.001800     NO 
 RMS     Displacement     0.056906     0.001200     NO 
 Predicted change in Energy=-4.186019D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384218   -2.648136    3.075851
      2          6           0       -2.568443   -3.716254    2.307619
      3          6           0       -1.642386   -3.100103    1.293635
      4          6           0       -1.540643   -1.790346    0.865621
      5          7           0       -0.656935   -3.789243    0.568622
      6          6           0        0.007967   -2.916716   -0.248860
      7          7           0       -0.512933   -1.687249   -0.095122
      8          6           0       -2.046015    4.208497    2.700645
      9          6           0       -1.025615    4.865570    1.740330
     10          6           0       -0.442738    3.872540    0.770842
     11          6           0       -0.647623    2.509392    0.671692
     12          7           0        0.470471    4.171243   -0.252424
     13          6           0        0.789458    3.027820   -0.935008
     14          7           0        0.118838    1.996251   -0.395106
     15          6           0        5.226609    0.279541    2.435483
     16          6           0        5.312121   -0.289885    1.004709
     17          6           0        3.995176   -0.304656    0.271918
     18          6           0        2.693729   -0.009051    0.655465
     19          7           0        3.897749   -0.674772   -1.078854
     20          6           0        2.596944   -0.600024   -1.484228
     21          7           0        1.840389   -0.197089   -0.443530
     22          1           0       -4.042589   -3.136005    3.800990
     23          1           0       -4.019128   -2.064197    2.397802
     24          1           0       -2.729578   -1.964659    3.630666
     25          1           0       -3.256197   -4.409298    1.802349
     26          1           0       -1.988556   -4.318481    3.020824
     27          1           0       -2.114824   -0.940876    1.190895
     28          1           0       -0.471990   -4.785179    0.631731
     29          1           0        0.812765   -3.195203   -0.908411
     30          1           0       -2.888965    3.768938    2.153339
     31          1           0       -2.451704    4.963948    3.380826
     32          1           0       -1.576996    3.431852    3.317980
     33          1           0       -1.510723    5.682252    1.187314
     34          1           0       -0.215651    5.324428    2.325356
     35          1           0       -1.282038    1.888265    1.280883
     36          1           0        0.828491    5.096229   -0.468310
     37          1           0        1.469228    2.984636   -1.770318
     38          1           0        4.881192    1.320589    2.435256
     39          1           0        4.553126   -0.313939    3.066351
     40          1           0        6.216554    0.258490    2.901112
     41          1           0        5.708824   -1.315001    1.045943
     42          1           0        6.036329    0.298832    0.423079
     43          1           0        2.333839    0.319438    1.615659
     44          1           0        4.679664   -0.947961   -1.665350
     45          1           0        2.253495   -0.818205   -2.482910
     46          8           0       -1.891422    0.387148   -1.036783
     47          1           0       -2.423735   -0.347999   -1.398539
     48          1           0       -2.212033    1.267484   -1.309254
     49         28           0       -0.022226    0.098071   -0.575728
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.548077   0.000000
     3  C    2.532695   1.505120   0.000000
     4  C    3.003279   2.616267   1.381670   0.000000
     5  N    3.876389   2.585208   1.404162   2.205615   0.000000
     6  C    4.757389   3.716549   2.266404   2.215620   1.368092
     7  N    4.384363   3.757012   2.280453   1.410618   2.208998
     8  C    6.996069   7.951671   7.453739   6.293554   8.392789
     9  C    7.987640   8.737839   8.001993   6.732874   8.741546
    10  C    7.515622   8.029327   7.094379   5.769112   7.667444
    11  C    6.314192   6.717475   5.730864   4.395775   6.299485
    12  N    8.511167   8.831841   7.728320   6.390238   8.081738
    13  C    8.106974   8.201991   6.959321   5.646800   7.129187
    14  N    6.774162   6.867235   5.650361   4.322225   5.916295
    15  C    9.117439   8.760454   7.740084   7.248765   7.392987
    16  C    9.245393   8.691425   7.506395   7.016488   6.932915
    17  C    8.234646   7.672299   6.374993   5.762383   5.820010
    18  C    7.054394   6.645557   5.363185   4.598596   5.052163
    19  N    8.612942   7.907619   6.496462   5.882312   5.758407
    20  C    7.795086   7.125322   5.651445   4.904924   4.997303
    21  N    6.759451   6.276236   4.855405   3.960268   4.490507
    22  H    1.094211   2.177143   3.471181   4.084964   4.726265
    23  H    1.097199   2.200434   2.818012   2.926681   4.198336
    24  H    1.097047   2.201023   2.816547   3.014868   4.123235
    25  H    2.177128   1.099369   2.139432   3.267950   2.943249
    26  H    2.177372   1.098912   2.141835   3.352163   2.840176
    27  H    2.842385   3.025816   2.212694   1.075679   3.259733
    28  H    4.361392   2.888999   2.155788   3.188378   1.014927
    29  H    5.812769   4.695414   3.299366   3.264865   2.166686
    30  H    6.501933   7.493639   7.033973   5.863601   8.038618
    31  H    7.675051   8.747074   8.369007   7.264763   9.367393
    32  H    6.347514   7.286921   6.838764   5.769466   7.781369
    33  H    8.744822   9.523957   8.783985   7.479578   9.530002
    34  H    8.611900   9.341834   8.606552   7.382847   9.291924
    35  H    5.312250   5.841203   5.001383   3.710997   5.756055
    36  H    9.501746   9.844024   8.740111   7.403856   9.068260
    37  H    8.875213   8.822374   7.489592   6.229602   7.475068
    38  H    9.191198   8.993505   7.962592   7.306273   7.763089
    39  H    8.273451   7.928945   7.020655   6.645075   6.742487
    40  H   10.032638   9.660590   8.696382   8.277382   8.310806
    41  H    9.411757   8.710395   7.568898   7.267271   6.846356
    42  H   10.220984   9.680625   8.442351   7.872167   7.844318
    43  H    6.605666   6.387330   5.254267   4.474970   5.188668
    44  H    9.507669   8.716822   7.304493   6.768135   6.445371
    45  H    8.126024   7.389110   5.886190   5.152980   5.158442
    46  O    5.324954   5.336786   4.201641   2.912673   4.641501
    47  H    5.121847   5.010158   3.928407   2.826063   4.339754
    48  H    5.994600   6.168179   5.116184   3.811976   5.613843
    49  Ni   5.672624   5.417193   4.043236   2.819431   4.101659
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344084   0.000000
     8  C    7.980419   6.702721   0.000000
     9  C    8.098713   6.824307   1.547632   0.000000
    10  C    6.880183   5.627261   2.531304   1.505245   0.000000
    11  C    5.542550   4.268248   2.993176   2.614659   1.382020
    12  N    7.103033   5.942537   3.880039   2.586780   1.403655
    13  C    6.034819   4.963215   4.759399   3.718770   2.267550
    14  N    4.916394   3.749307   4.377704   3.755376   2.279312
    15  C    6.682513   6.573779   8.270312   7.784934   6.915357
    16  C    6.050267   6.090445   8.789414   8.202850   7.106256
    17  C    4.794988   4.729623   7.922326   7.354986   6.114979
    18  C    4.060251   3.696270   6.666006   6.226747   4.991741
    19  N    4.565699   4.631086   8.570837   7.929861   6.552804
    20  C    3.687275   3.575334   7.886197   7.307081   5.859082
    21  N    3.285124   2.807150   6.663269   6.213995   4.821747
    22  H    5.732049   5.453169   7.690174   8.796230   8.441589
    23  H    4.893782   4.318583   6.582672   7.577273   7.119158
    24  H    4.842654   4.344188   6.280132   7.288957   6.890655
    25  H    4.134009   4.305281   8.748592   9.539524   8.807292
    26  H    4.079446   4.337045   8.533180   9.322752   8.633933
    27  H    3.237758   2.185627   5.366575   5.933218   5.112855
    28  H    2.120603   3.182321   9.361846   9.729977   8.658886
    29  H    1.077154   2.166297   8.718525   8.681678   7.372189
    30  H    7.672076   6.361688   1.096960   2.201193   2.811771
    31  H    9.018286   7.751095   1.094503   2.175922   3.469746
    32  H    7.452434   6.243932   1.097388   2.201942   2.822882
    33  H    8.849365   7.546507   2.179142   1.099148   2.142218
    34  H    8.636727   7.423658   2.176322   1.099476   2.139173
    35  H    5.205005   3.907584   2.825395   3.023440   2.214026
    36  H    8.057836   6.924902   4.369568   2.892923   2.156139
    37  H    6.267062   5.344320   5.817584   4.699660   3.301739
    38  H    6.993394   6.674315   7.509769   6.923884   6.134081
    39  H    6.198673   6.127467   8.008422   7.727095   6.910472
    40  H    7.651850   7.619010   9.160392   8.661502   7.870551
    41  H    6.061499   6.336470   9.663570   9.167022   8.051582
    42  H    6.865304   6.863373   9.262670   8.512420   7.407471
    43  H    4.399864   3.880422   5.956936   5.654095   4.587769
    44  H    5.263762   5.474964   9.533401   8.828704   7.443874
    45  H    3.799621   3.756314   8.403735   7.803436   6.313451
    46  O    3.891531   2.662720   5.347426   5.340247   4.184991
    47  H    3.719307   2.672761   6.140655   6.244081   5.142326
    48  H    4.853902   3.618218   4.975581   4.863515   3.774059
    49  Ni   3.032606   1.912889   5.632578   5.394438   4.029478
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205872   0.000000
    13  C    2.217083   1.369339   0.000000
    14  N    1.410261   2.207848   1.343637   0.000000
    15  C    6.526086   6.707536   6.213015   6.086761   0.000000
    16  C    6.592830   6.702509   5.934994   5.844322   1.542294
    17  C    5.443737   5.721202   4.778985   4.556873   2.557093
    18  C    4.184190   4.820995   3.921535   3.428556   3.109217
    19  N    5.819254   5.992752   4.836460   4.677824   3.876486
    20  C    4.984343   5.366956   4.090221   3.750713   4.801344
    21  N    3.841739   4.582087   3.427250   2.788696   4.470165
    22  H    7.293066   9.497039   9.152656   7.827181   9.972392
    23  H    5.938368   8.127785   7.756208   6.435086   9.538248
    24  H    5.753886   7.935238   7.625867   6.325277   8.352593
    25  H    7.480061   9.577882   8.897818   7.566421   9.713087
    26  H    7.344138   9.425305   8.793981   7.482348   8.575724
    27  H    3.785050   5.907679   5.357692   4.016387   7.545532
    28  H    7.296795   9.049169   8.067768   6.884132   7.834472
    29  H    6.096874   7.403513   6.223124   5.262720   6.537392
    30  H    2.967380   4.151548   4.859829   4.322484   8.838441
    31  H    4.076636   4.729481   5.734122   5.447254   9.043994
    32  H    2.952543   4.181699   4.883775   4.327102   7.550159
    33  H    3.328340   2.877694   4.103790   4.329679   8.725758
    34  H    3.293270   2.906123   4.112739   4.311561   7.421671
    35  H    1.076752   3.261028   3.240348   2.187020   6.803204
    36  H    3.189082   1.015079   2.120766   3.181011   7.139744
    37  H    3.266547   2.170151   1.077820   2.166025   6.254935
    38  H    5.923783   5.899518   5.569165   5.580993   1.096857
    39  H    6.383837   6.913697   6.429886   6.081248   1.097175
    40  H    7.560013   7.633604   7.199888   7.146119   1.094187
    41  H    7.427682   7.695776   6.854518   6.654995   2.169312
    42  H    7.044402   6.814004   6.068066   6.210262   2.169283
    43  H    3.817864   4.668862   4.028194   3.429447   3.006963
    44  H    6.767204   6.776424   5.610164   5.575217   4.315408
    45  H    5.425947   5.748811   4.396739   4.103273   5.851072
    46  O    2.994969   4.529142   3.764389   2.653696   7.920516
    47  H    3.950331   5.487582   4.683549   3.600981   8.580285
    48  H    2.813159   4.092008   3.499684   2.607629   8.386446
    49  Ni   2.785973   4.115580   3.061265   1.911965   6.053974
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.507164   0.000000
    18  C    2.656467   1.388616   0.000000
    19  N    2.547513   1.403946   2.213755   0.000000
    20  C    3.696374   2.264144   2.221914   1.364554   0.000000
    21  N    3.762835   2.273003   1.404043   2.205571   1.348253
    22  H   10.170064   9.223696   8.065368   9.639477   8.857095
    23  H    9.600057   8.476110   7.233382   8.757543   7.809377
    24  H    8.623773   7.697995   6.487564   8.231941   7.509741
    25  H    9.540538   8.471878   7.488601   8.568953   7.718252
    26  H    8.578706   7.711830   6.788955   8.045654   7.426252
    27  H    7.457745   6.211392   4.927186   6.432231   5.428924
    28  H    7.335034   6.337202   5.730074   6.238282   5.604566
    29  H    5.687277   4.458272   4.016878   3.987324   3.201533
    30  H    9.222321   8.217378   6.905309   8.732302   7.900311
    31  H    9.670867   8.887393   7.657270   9.591635   8.950720
    32  H    8.164710   7.368113   6.096547   8.134454   7.532530
    33  H    9.069231   8.185105   7.095858   8.648631   7.967249
    34  H    7.988797   7.323541   6.300716   8.031133   7.584376
    35  H    6.950075   5.803094   4.449458   6.242412   5.374377
    36  H    7.161212   6.304395   5.550303   6.564873   6.050357
    37  H    5.761171   4.622833   4.043016   4.446020   3.768737
    38  H    2.196768   2.847187   3.117786   4.159038   4.926347
    39  H    2.197048   2.849605   3.059851   4.212178   4.961478
    40  H    2.171418   3.487737   4.186264   4.699784   5.750638
    41  H    1.099971   2.134595   3.308893   2.864376   4.073911
    42  H    1.099708   2.133858   3.364784   2.788769   4.034245
    43  H    3.100758   2.226022   1.076754   3.270270   3.244061
    44  H    2.821752   2.152992   3.195571   1.014890   2.119337
    45  H    4.668811   3.299434   3.270769   2.166914   1.078390
    46  O    7.517785   6.069870   4.903497   5.885910   4.617374
    47  H    8.100769   6.632852   5.524695   6.337991   5.027731
    48  H    8.024507   6.595542   5.436558   6.415206   5.161828
    49  Ni   5.577057   4.125557   2.983911   4.026987   2.858805
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.827044   0.000000
    23  H    6.774452   1.765860   0.000000
    24  H    6.372439   1.767784   1.786841   0.000000
    25  H    6.982970   2.496849   2.536952   3.097794   0.000000
    26  H    6.606697   2.495187   3.097285   2.541948   1.760636
    27  H    4.343763   3.917584   2.518898   2.716346   3.702237
    28  H    5.249177   5.051055   4.806759   4.695279   3.043590
    29  H    3.203251   6.764350   5.963003   5.887755   5.037727
    30  H    6.696259   7.191929   5.946637   5.923009   8.193997
    31  H    7.725546   8.265392   7.267598   6.938677   9.539211
    32  H    6.244733   7.032012   6.084184   5.527075   8.160912
    33  H    6.961052   9.539565   8.231940   8.119780  10.259840
    34  H    6.510082   9.402227   8.310443   7.820132  10.210968
    35  H    4.131810   6.262178   4.935699   4.739397   6.620312
    36  H    5.389227  10.474924   9.109649   8.906044  10.592243
    37  H    3.467203   9.943936   8.543184   8.443704   9.474379
    38  H    4.453901  10.067786   9.522282   8.375302   9.972425
    39  H    4.437551   9.076898   8.774617   7.488732   8.908153
    40  H    5.526753  10.843541  10.507967   9.247049  10.617369
    41  H    4.293372  10.295455   9.849967   8.849264   9.514117
    42  H    4.313103  11.171078  10.516446   9.604850  10.508088
    43  H    2.179575   7.574602   6.830347   5.908938   7.324226
    44  H    3.180902  10.523598   9.665618   9.163970   9.326504
    45  H    2.171523   9.192403   8.044852   7.970018   7.849592
    46  O    3.823571   6.359574   4.725738   5.293258   5.738395
    47  H    4.372365   6.117906   4.461257   5.291506   5.237636
    48  H    4.395063   6.989724   5.301693   5.925994   6.557301
    49  Ni   1.890485   6.765961   5.430700   5.410949   6.035743
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.843539   0.000000
    28  H    2.868021   4.217847   0.000000
    29  H    4.954598   4.249688   2.559425   0.000000
    30  H    8.183496   4.869080   9.018313   8.460282   0.000000
    31  H    9.300946   6.306841  10.320963   9.778858   1.768042
    32  H    7.766939   4.892290   8.715307   8.215303   1.786415
    33  H   10.178641   6.650622  10.533506   9.412750   2.548240
    34  H    9.829169   6.644388  10.253693   9.170551   3.097700
    35  H    6.484617   2.950537   6.753698   5.918011   2.623037
    36  H   10.428163   6.918288  10.027142   8.303119   4.738589
    37  H    9.393978   6.084723   8.361112   6.274092   5.916423
    38  H    8.907044   7.457003   8.318032   6.937189   8.151639
    39  H    7.670205   6.954994   7.153402   6.171768   8.537458
    40  H    9.396107   8.589248   8.679015   7.459317   9.787384
    41  H    8.495334   7.833929   7.100434   5.596968  10.049613
    42  H    9.615957   8.280562   8.261291   6.423922   9.731202
    43  H    6.493680   4.643211   5.907445   4.586643   6.282183
    44  H    8.819625   7.370431   6.822050   4.536074   9.701323
    45  H    7.780618   5.709124   5.732900   3.194506   8.305515
    46  O    6.214221   2.603095   5.617089   4.490250   4.754836
    47  H    5.956918   2.674341   5.255461   4.338401   5.457238
    48  H    7.071245   3.337222   6.590137   5.406075   4.324934
    49  Ni   6.025576   2.929050   5.050384   3.413729   5.398264
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.765328   0.000000
    33  H    2.492569   3.099747   0.000000
    34  H    2.498779   2.533852   1.760792   0.000000
    35  H    3.903550   2.572824   3.802024   3.746374   0.000000
    36  H    5.058955   4.784612   2.925138   2.991133   4.219602
    37  H    6.769466   5.947291   4.990474   5.008791   4.252214
    38  H    8.242543   6.851629   7.838241   6.482330   6.296049
    39  H    8.776254   7.188370   8.732431   7.421690   6.487429
    40  H    9.874723   8.425166   9.595056   8.207830   7.842843
    41  H   10.557987   8.987654  10.055017   8.989900   7.693390
    42  H   10.127106   8.726911   9.301787   8.243938   7.537945
    43  H    6.898457   5.280118   6.612405   5.661580   3.955737
    44  H   10.548506   9.119328   9.508854   8.901275   7.229548
    45  H    9.484492   8.147759   8.360372   8.182178   5.830190
    46  O    6.385631   5.322880   5.755837   6.203943   2.827769
    47  H    7.145621   6.103262   6.624512   7.135787   3.672010
    48  H    5.976465   5.147723   5.120045   5.801269   2.821182
    49  Ni   6.725581   5.356526   6.042103   5.980678   2.870353
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562147   0.000000
    38  H    6.253842   5.665456   0.000000
    39  H    7.458998   6.616977   1.782579   0.000000
    40  H    7.986736   7.196613   1.768692   1.766910   0.000000
    41  H    8.198444   6.662760   3.092168   2.533734   2.485018
    42  H    7.136608   5.734365   2.535190   3.092292   2.484906
    43  H    5.424641   4.394960   2.857105   2.725970   4.090426
    44  H    7.266132   5.077719   4.690619   4.775667   4.966904
    45  H    6.408571   3.947716   5.972234   6.028008   6.771469
    46  O    5.467772   4.310335   7.667767   7.671990   9.014590
    47  H    6.409519   5.138077   8.416895   8.283296   9.670027
    48  H    4.960974   4.088138   8.021098   8.210615   9.475565
    49  Ni   5.071178   3.461753   5.882524   5.862452   7.143986
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760590   0.000000
    43  H    3.792952   3.889872   0.000000
    44  H    2.923183   2.785062   4.227791   0.000000
    45  H    4.963759   4.899222   4.254286   2.563500   0.000000
    46  O    8.062182   8.061527   4.989274   6.734744   4.552417
    47  H    8.546876   8.678097   5.671452   7.133682   4.824255
    48  H    8.657722   8.483793   5.488065   7.247792   5.066410
    49  Ni   6.121399   6.143616   3.225248   4.938546   3.107380
                   46         47         48         49
    46  O    0.000000
    47  H    0.977071   0.000000
    48  H    0.975717   1.631740   0.000000
    49  Ni   1.946799   2.577448   2.588598   0.000000
 Stoichiometry    C15H26N6NiO(2+)
 Framework group  C1[X(C15H26N6NiO)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.632546    2.019708    1.841027
      2          6           0       -5.025001    0.653900    1.226950
      3          6           0       -3.907909    0.056855    0.413911
      4          6           0       -2.699324    0.605145    0.029576
      5          7           0       -3.896095   -1.241432   -0.120859
      6          6           0       -2.720240   -1.454424   -0.786948
      7          7           0       -1.969106   -0.341911   -0.718561
      8          6           0        1.907104    4.505099    1.812833
      9          6           0        3.102053    3.859590    1.070823
     10          6           0        2.674014    2.696814    0.216131
     11          6           0        1.425122    2.125240    0.062671
     12          7           0        3.516917    1.939767   -0.612507
     13          6           0        2.792083    0.960243   -1.237197
     14          7           0        1.509602    1.050727   -0.846791
     15          6           0        2.407009   -3.681517    2.874657
     16          6           0        2.129161   -4.275149    1.478564
     17          6           0        1.511217   -3.299380    0.510285
     18          6           0        1.039679   -2.000251    0.645087
     19          7           0        1.297626   -3.622285   -0.839223
     20          6           0        0.727390   -2.562131   -1.481805
     21          7           0        0.557762   -1.558618   -0.597512
     22          1           0       -5.469349    2.418254    2.422592
     23          1           0       -4.394364    2.755634    1.062870
     24          1           0       -3.774654    1.924348    2.518110
     25          1           0       -5.913773    0.779288    0.592147
     26          1           0       -5.311267   -0.040620    2.029010
     27          1           0       -2.316500    1.585597    0.251488
     28          1           0       -4.649073   -1.916726   -0.036726
     29          1           0       -2.462589   -2.373416   -1.286278
     30          1           0        1.156466    4.888352    1.110708
     31          1           0        2.258804    5.349513    2.413840
     32          1           0        1.426136    3.795154    2.497603
     33          1           0        3.601337    4.614108    0.446688
     34          1           0        3.847611    3.519842    1.804010
     35          1           0        0.500999    2.415061    0.533197
     36          1           0        4.510120    2.102099   -0.745101
     37          1           0        3.203105    0.243864   -1.929698
     38          1           0        3.107438   -2.839033    2.822564
     39          1           0        1.483480   -3.341133    3.359450
     40          1           0        2.853799   -4.445180    3.518429
     41          1           0        1.464399   -5.145536    1.580806
     42          1           0        3.069644   -4.652747    1.051632
     43          1           0        1.022957   -1.378785    1.524233
     44          1           0        1.539693   -4.508241   -1.271068
     45          1           0        0.474801   -2.545469   -2.530064
     46          8           0       -0.828748    1.767134   -1.876832
     47          1           0       -1.688018    1.762692   -2.341916
     48          1           0       -0.221028    2.461640   -2.193628
     49         28           0       -0.149500    0.128293   -1.075053
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2036722      0.1810307      0.1215362
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       91 beta electrons
       nuclear repulsion energy      2235.8109902443 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13279 LenP2D=   52556.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.44D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Ni_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999867    0.001268   -0.000219   -0.016246 Ang=   1.87 deg.
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1159.76566636     A.U. after   16 cycles
            NFock= 16  Conv=0.27D-08     -V/T= 2.0636
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13279 LenP2D=   52556.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000044555    0.000072877    0.000046964
      3        6          -0.000143888    0.000441142    0.000049258
      4        6           0.000472325   -0.000003416    0.000153288
      5        7          -0.000060930    0.000070346   -0.000436753
      6        6          -0.001072176   -0.001217631   -0.000225467
      7        7           0.001531351    0.000827674   -0.000413207
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000432235   -0.000172802   -0.000167831
     10        6          -0.000093730   -0.000227846    0.001384402
     11        6          -0.000566957    0.000808486   -0.001091459
     12        7          -0.000018081   -0.000018841   -0.000911604
     13        6           0.000493498    0.000008171    0.000442736
     14        7          -0.000461507   -0.000856829   -0.000046188
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000104394   -0.000130663   -0.000019516
     17        6           0.000271451   -0.000333398   -0.000089617
     18        6          -0.000292505    0.000408517    0.000088617
     19        7           0.000255112    0.000273250    0.000199898
     20        6          -0.000112199    0.000063984    0.000349929
     21        7          -0.000194448   -0.000195807   -0.001332746
     22        1          -0.000124808   -0.000160833   -0.000089000
     23        1          -0.000127938    0.000011863    0.000148609
     24        1           0.000085707   -0.000116436   -0.000298520
     25        1          -0.000150436   -0.000153497    0.000156888
     26        1           0.000279130    0.000049560    0.000024455
     27        1           0.000097610    0.000171527    0.000012749
     28        1           0.000056590   -0.000045222    0.000097621
     29        1           0.000283248    0.000152387    0.000244852
     30        1          -0.000085366    0.000166361   -0.000052834
     31        1          -0.000095430   -0.000024877   -0.000201757
     32        1           0.000099756    0.000113775   -0.000281948
     33        1          -0.000192962   -0.000041913   -0.000038823
     34        1          -0.000086803    0.000139191    0.000007657
     35        1           0.000387259   -0.000033469    0.000327592
     36        1           0.000034690    0.000038259    0.000199021
     37        1           0.000040451   -0.000057869    0.000107781
     38        1           0.000011606   -0.000004956   -0.000038170
     39        1           0.000074637    0.000060692   -0.000017813
     40        1           0.000085057   -0.000018172    0.000021714
     41        1           0.000004454    0.000027345    0.000034842
     42        1           0.000042412    0.000022904   -0.000070112
     43        1          -0.000055672   -0.000081287   -0.000009594
     44        1          -0.000005849    0.000039501   -0.000075484
     45        1           0.000005589   -0.000107246   -0.000020910
     46        8           0.000887715   -0.001491136   -0.001689876
     47        1          -0.000492337    0.000131203    0.001069481
     48        1          -0.000110443    0.000718160   -0.000034183
     49       28          -0.001096220    0.000732350    0.002292179
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002292179 RMS     0.000465187

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001487464 RMS     0.000234533
 Search for a local minimum.
 Step number  16 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   15   16
 DE= -5.70D-04 DEPred=-4.19D-04 R= 1.36D+00
 TightC=F SS=  1.41D+00  RLast= 4.43D-01 DXNew= 5.0454D+00 1.3296D+00
 Trust test= 1.36D+00 RLast= 4.43D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00165   0.00230   0.00231   0.00238   0.00293
     Eigenvalues ---    0.00719   0.00883   0.01107   0.01225   0.01312
     Eigenvalues ---    0.01390   0.01406   0.01477   0.01556   0.01789
     Eigenvalues ---    0.01816   0.01833   0.01852   0.01893   0.01965
     Eigenvalues ---    0.01969   0.02029   0.02118   0.02152   0.02195
     Eigenvalues ---    0.02235   0.02292   0.02295   0.02395   0.02832
     Eigenvalues ---    0.03324   0.03888   0.03907   0.04060   0.04221
     Eigenvalues ---    0.04602   0.05253   0.05302   0.05308   0.05365
     Eigenvalues ---    0.05380   0.05449   0.05571   0.05573   0.05608
     Eigenvalues ---    0.06329   0.08683   0.09320   0.09391   0.09617
     Eigenvalues ---    0.10894   0.12018   0.12290   0.12590   0.12952
     Eigenvalues ---    0.13007   0.14005   0.14200   0.15928   0.15940
     Eigenvalues ---    0.15997   0.15998   0.15998   0.15998   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16001
     Eigenvalues ---    0.16007   0.16015   0.16022   0.16067   0.16081
     Eigenvalues ---    0.16124   0.16232   0.16960   0.21846   0.22283
     Eigenvalues ---    0.22432   0.22782   0.22825   0.23188   0.23316
     Eigenvalues ---    0.23807   0.24164   0.24657   0.24840   0.25151
     Eigenvalues ---    0.25268   0.27424   0.27714   0.28021   0.31738
     Eigenvalues ---    0.32123   0.32198   0.33702   0.33718   0.33751
     Eigenvalues ---    0.33821   0.33843   0.33982   0.34021   0.34023
     Eigenvalues ---    0.34077   0.34101   0.34166   0.34238   0.34267
     Eigenvalues ---    0.34382   0.35176   0.35865   0.36192   0.36200
     Eigenvalues ---    0.36335   0.36360   0.36463   0.39130   0.39386
     Eigenvalues ---    0.40263   0.42655   0.42852   0.42991   0.45251
     Eigenvalues ---    0.45422   0.45571   0.45581   0.45600   0.45932
     Eigenvalues ---    0.49498   0.49872   0.50158   0.53002   0.53702
     Eigenvalues ---    0.54363   0.54581   0.554231000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    16   15   14   13   12
 RFO step:  Lambda=-5.60483817D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    0.94694    0.30956   -0.12693   -0.42695    0.29739
 Iteration  1 RMS(Cart)=  0.03045864 RMS(Int)=  0.00055357
 Iteration  2 RMS(Cart)=  0.00095794 RMS(Int)=  0.00017768
 Iteration  3 RMS(Cart)=  0.00000005 RMS(Int)=  0.00017768
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39524  -0.00002  -0.00001   0.00000   0.00000  -6.39524
    Y1       -5.00425  -0.00015   0.00000   0.00000   0.00000  -5.00425
    Z1        5.81252   0.00024   0.00000   0.00000   0.00000   5.81252
    X8       -3.86641  -0.00002   0.00001   0.00000   0.00000  -3.86641
    Y8        7.95291   0.00013  -0.00001   0.00000   0.00000   7.95291
    Z8        5.10348  -0.00040   0.00000   0.00000   0.00000   5.10348
   X15        9.87686   0.00018   0.00000   0.00000   0.00000   9.87686
   Y15        0.52826   0.00008   0.00001   0.00000   0.00000   0.52826
   Z15        4.60240  -0.00003   0.00000   0.00000   0.00000   4.60240
    R1        2.92544  -0.00024  -0.00051  -0.00056  -0.00115   2.92429
    R2        2.06776   0.00009  -0.00013   0.00035   0.00020   2.06796
    R3        2.07341  -0.00001   0.00067  -0.00056   0.00015   2.07356
    R4        2.07312  -0.00017   0.00082  -0.00057   0.00028   2.07340
    R5        2.84427  -0.00007  -0.00054   0.00019  -0.00033   2.84394
    R6        2.07751   0.00012   0.00058  -0.00012   0.00046   2.07797
    R7        2.07664   0.00014   0.00091   0.00021   0.00112   2.07776
    R8        2.61098  -0.00021   0.00005  -0.00053  -0.00039   2.61059
    R9        2.65348   0.00005   0.00072   0.00056   0.00121   2.65469
   R10        2.66568  -0.00030  -0.00024  -0.00030  -0.00044   2.66524
   R11        2.03274   0.00009   0.00078   0.00026   0.00104   2.03378
   R12        2.58532  -0.00030   0.00100  -0.00115  -0.00022   2.58510
   R13        1.91793   0.00006   0.00051  -0.00015   0.00037   1.91830
   R14        2.53995   0.00058   0.00058   0.00073   0.00134   2.54129
   R15        2.03553   0.00002   0.00061   0.00002   0.00062   2.03615
   R16        3.61484  -0.00071   0.00154  -0.00531  -0.00372   3.61112
   R17        2.92460  -0.00010   0.00410  -0.00286   0.00118   2.92578
   R18        2.07295   0.00003   0.00481  -0.00217   0.00267   2.07562
   R19        2.06831  -0.00011   0.00051  -0.00062  -0.00016   2.06815
   R20        2.07376  -0.00020   0.00457  -0.00306   0.00158   2.07534
   R21        2.84450  -0.00021   0.00101  -0.00186  -0.00080   2.84370
   R22        2.07709   0.00007   0.00547  -0.00256   0.00291   2.07999
   R23        2.07771   0.00000   0.00472  -0.00226   0.00246   2.08016
   R24        2.61164  -0.00010  -0.00002  -0.00072  -0.00064   2.61100
   R25        2.65252   0.00039  -0.00015   0.00103   0.00087   2.65339
   R26        2.66501   0.00015   0.00064  -0.00043   0.00027   2.66528
   R27        2.03477  -0.00002   0.00077  -0.00074   0.00003   2.03480
   R28        2.58768  -0.00011   0.00074  -0.00030   0.00040   2.58808
   R29        1.91822   0.00000   0.00017  -0.00012   0.00005   1.91827
   R30        2.53911   0.00008   0.00036  -0.00010   0.00025   2.53935
   R31        2.03678  -0.00006   0.00057  -0.00049   0.00008   2.03687
   R32        3.61309  -0.00028  -0.00070   0.00024  -0.00039   3.61270
   R33        2.91451  -0.00002   0.00014   0.00023   0.00037   2.91488
   R34        2.07276  -0.00001   0.00001  -0.00008  -0.00005   2.07270
   R35        2.07336  -0.00009   0.00008  -0.00025  -0.00018   2.07318
   R36        2.06771   0.00009  -0.00002   0.00025   0.00023   2.06795
   R37        2.84813  -0.00009  -0.00016  -0.00042  -0.00058   2.84755
   R38        2.07864  -0.00002   0.00007  -0.00008  -0.00001   2.07864
   R39        2.07815   0.00008  -0.00014   0.00030   0.00016   2.07831
   R40        2.62410   0.00030  -0.00004   0.00013   0.00009   2.62420
   R41        2.65307  -0.00021  -0.00020  -0.00010  -0.00029   2.65278
   R42        2.65326   0.00003  -0.00081   0.00029  -0.00053   2.65272
   R43        2.03477  -0.00001   0.00010  -0.00001   0.00009   2.03486
   R44        2.57863   0.00016   0.00025   0.00039   0.00064   2.57928
   R45        1.91786   0.00003   0.00002  -0.00002   0.00000   1.91786
   R46        2.54783  -0.00020  -0.00015  -0.00051  -0.00067   2.54716
   R47        2.03786   0.00004  -0.00002   0.00011   0.00009   2.03795
   R48        3.57250  -0.00025  -0.00002   0.00023   0.00021   3.57271
   R49        1.84640  -0.00023   0.00083  -0.00107  -0.00024   1.84616
   R50        1.84384   0.00069   0.00015   0.00152   0.00167   1.84550
   R51        3.67892  -0.00021  -0.00948  -0.00145  -0.01093   3.66799
    A1        1.91591  -0.00017  -0.00030  -0.00046  -0.00072   1.91519
    A2        1.94493   0.00030   0.00002   0.00073   0.00077   1.94569
    A3        1.94591  -0.00032   0.00035  -0.00154  -0.00117   1.94474
    A4        1.87408  -0.00010   0.00013   0.00138   0.00151   1.87559
    A5        1.87724   0.00028  -0.00094   0.00027  -0.00068   1.87656
    A6        1.90315   0.00001   0.00068  -0.00028   0.00035   1.90350
    A7        1.95637  -0.00010  -0.00110   0.00089  -0.00011   1.95626
    A8        1.91067  -0.00023   0.00100   0.00052   0.00148   1.91215
    A9        1.91146   0.00027  -0.00021  -0.00114  -0.00138   1.91008
   A10        1.91065   0.00031   0.00000   0.00339   0.00336   1.91401
   A11        1.91442  -0.00023   0.00035  -0.00371  -0.00339   1.91103
   A12        1.85764   0.00000   0.00003   0.00001   0.00005   1.85770
   A13        2.26799   0.00016  -0.00085   0.00105   0.00038   2.26836
   A14        2.18798  -0.00020   0.00077  -0.00086  -0.00019   2.18778
   A15        1.82721   0.00005  -0.00002  -0.00023  -0.00022   1.82698
   A16        1.91125   0.00017   0.00072  -0.00036   0.00034   1.91159
   A17        2.23397   0.00007  -0.00065   0.00079   0.00011   2.23408
   A18        2.13782  -0.00023   0.00004  -0.00038  -0.00037   2.13745
   A19        1.91410  -0.00004  -0.00061   0.00086   0.00024   1.91434
   A20        2.18631  -0.00001   0.00046  -0.00019   0.00026   2.18658
   A21        2.18270   0.00005   0.00014  -0.00063  -0.00049   2.18221
   A22        1.90359   0.00002   0.00044  -0.00108  -0.00056   1.90303
   A23        2.17015   0.00008  -0.00066   0.00134   0.00065   2.17080
   A24        2.20942  -0.00010   0.00019  -0.00023  -0.00007   2.20934
   A25        1.86858  -0.00019  -0.00051   0.00081   0.00022   1.86880
   A26        2.01111  -0.00125  -0.00154  -0.00620  -0.00770   2.00342
   A27        2.38266   0.00149   0.00383   0.00934   0.01288   2.39553
   A28        1.94679  -0.00006   0.00141  -0.00232  -0.00091   1.94588
   A29        1.91448   0.00004  -0.00177   0.00185   0.00014   1.91462
   A30        1.94738  -0.00028   0.00023  -0.00228  -0.00207   1.94531
   A31        1.87738  -0.00007  -0.00106  -0.00034  -0.00137   1.87601
   A32        1.90235   0.00018  -0.00042   0.00118   0.00070   1.90305
   A33        1.87267   0.00021   0.00157   0.00215   0.00371   1.87638
   A34        1.95505  -0.00008  -0.00187  -0.00190  -0.00362   1.95144
   A35        1.91416  -0.00011  -0.00027  -0.00135  -0.00169   1.91248
   A36        1.91000   0.00004   0.00144  -0.00031   0.00109   1.91109
   A37        1.91455   0.00003   0.00120  -0.00050   0.00067   1.91522
   A38        1.91003   0.00012  -0.00012   0.00347   0.00331   1.91335
   A39        1.85746   0.00000  -0.00032   0.00075   0.00045   1.85792
   A40        2.26465   0.00034   0.00077   0.00023   0.00119   2.26584
   A41        2.19084  -0.00011  -0.00133   0.00127  -0.00021   2.19063
   A42        1.82766  -0.00023   0.00056  -0.00146  -0.00095   1.82671
   A43        1.90985   0.00029  -0.00025   0.00195   0.00163   1.91148
   A44        2.23411  -0.00019   0.00001  -0.00103  -0.00090   2.23321
   A45        2.13922  -0.00010  -0.00002  -0.00085  -0.00075   2.13847
   A46        1.91479   0.00002  -0.00024   0.00024   0.00002   1.91481
   A47        2.18759  -0.00015   0.00027  -0.00117  -0.00087   2.18672
   A48        2.18063   0.00013  -0.00016   0.00112   0.00098   2.18161
   A49        1.90129   0.00015   0.00000   0.00057   0.00055   1.90185
   A50        2.17329  -0.00003  -0.00057   0.00019  -0.00039   2.17290
   A51        2.20860  -0.00012   0.00060  -0.00076  -0.00016   2.20844
   A52        1.87116  -0.00024   0.00002  -0.00126  -0.00125   1.86990
   A53        1.97426   0.00090  -0.00032   0.00362   0.00373   1.97799
   A54        2.43576  -0.00066  -0.00010  -0.00254  -0.00276   2.43300
   A55        1.94732  -0.00006   0.00012  -0.00036  -0.00024   1.94708
   A56        1.94737   0.00007  -0.00020   0.00064   0.00045   1.94783
   A57        1.91507  -0.00004   0.00022  -0.00046  -0.00024   1.91483
   A58        1.89674   0.00001  -0.00006   0.00034   0.00028   1.89702
   A59        1.87891   0.00003   0.00010  -0.00006   0.00002   1.87894
   A60        1.87576  -0.00002  -0.00019  -0.00011  -0.00028   1.87548
   A61        1.98911   0.00003  -0.00040  -0.00046  -0.00086   1.98825
   A62        1.90636  -0.00003  -0.00014   0.00056   0.00041   1.90677
   A63        1.90658   0.00001   0.00024  -0.00056  -0.00031   1.90627
   A64        1.90099   0.00002  -0.00008   0.00065   0.00057   1.90156
   A65        1.90025  -0.00003   0.00053  -0.00031   0.00022   1.90047
   A66        1.85587   0.00000  -0.00013   0.00016   0.00002   1.85590
   A67        2.32205   0.00012  -0.00011  -0.00087  -0.00099   2.32107
   A68        2.13059  -0.00007   0.00019   0.00108   0.00126   2.13185
   A69        1.83053  -0.00005  -0.00008  -0.00019  -0.00027   1.83026
   A70        1.90172  -0.00001   0.00040  -0.00022   0.00017   1.90189
   A71        2.24530   0.00006  -0.00037   0.00008  -0.00028   2.24501
   A72        2.13616  -0.00005  -0.00005   0.00017   0.00013   2.13628
   A73        1.91509   0.00000  -0.00035   0.00043   0.00009   1.91518
   A74        2.18157   0.00005  -0.00015   0.00048   0.00033   2.18190
   A75        2.18648  -0.00005   0.00048  -0.00089  -0.00040   2.18608
   A76        1.89862   0.00009   0.00027  -0.00052  -0.00027   1.89835
   A77        2.17443  -0.00008  -0.00024  -0.00018  -0.00042   2.17401
   A78        2.21004  -0.00001  -0.00005   0.00073   0.00068   2.21072
   A79        1.87881  -0.00004  -0.00025   0.00052   0.00028   1.87909
   A80        2.25575  -0.00042   0.00082  -0.00577  -0.00491   2.25084
   A81        2.14784   0.00046  -0.00057   0.00531   0.00478   2.15262
   A82        1.97843  -0.00006   0.00227   0.00210   0.00320   1.98163
   A83        2.09330   0.00070   0.00093   0.00936   0.00921   2.10251
   A84        2.11250  -0.00035   0.00807   0.00164   0.00864   2.12115
   A85        2.74343   0.00049  -0.00076   0.00212   0.00171   2.74513
   A86        1.66037   0.00023   0.00238   0.00252   0.00569   1.66606
   A87        1.52256  -0.00015  -0.00225  -0.00162  -0.00302   1.51955
   A88        1.64657  -0.00029  -0.00048  -0.00162  -0.00307   1.64350
   A89        1.51656   0.00036   0.00061   0.00264   0.00222   1.51878
   A90        2.97244  -0.00064  -0.00008  -0.00613  -0.00611   2.96633
    D1       -3.14133   0.00011   0.00156   0.00243   0.00399  -3.13734
    D2        1.01822  -0.00005   0.00159  -0.00282  -0.00124   1.01697
    D3       -1.01235  -0.00007   0.00111  -0.00248  -0.00136  -1.01371
    D4        1.06800   0.00015   0.00158   0.00055   0.00210   1.07010
    D5       -1.05564  -0.00001   0.00161  -0.00470  -0.00313  -1.05877
    D6       -3.08620  -0.00003   0.00112  -0.00436  -0.00325  -3.08945
    D7       -1.06293   0.00015   0.00042   0.00149   0.00193  -1.06100
    D8        3.09661  -0.00001   0.00045  -0.00376  -0.00330   3.09331
    D9        1.06605  -0.00003  -0.00004  -0.00342  -0.00342   1.06263
   D10       -0.14416   0.00027   0.05728   0.03386   0.09116  -0.05300
   D11        2.99038   0.00025   0.05893   0.02615   0.08506   3.07543
   D12        1.97949   0.00012   0.05782   0.03747   0.09531   2.07481
   D13       -1.16916   0.00010   0.05947   0.02975   0.08921  -1.07995
   D14       -2.27145   0.00017   0.05805   0.03730   0.09536  -2.17609
   D15        0.86308   0.00014   0.05970   0.02959   0.08926   0.95234
   D16        3.13263   0.00000   0.00166  -0.00479  -0.00307   3.12956
   D17        0.00893  -0.00007  -0.00132  -0.00849  -0.00971  -0.00077
   D18       -0.00302   0.00002   0.00029   0.00172   0.00208  -0.00094
   D19       -3.12671  -0.00004  -0.00269  -0.00198  -0.00456  -3.13127
   D20       -3.12826  -0.00001  -0.00281   0.00472   0.00194  -3.12631
   D21        0.02524  -0.00007  -0.00052   0.00123   0.00076   0.02600
   D22        0.00774  -0.00003  -0.00147  -0.00139  -0.00289   0.00485
   D23       -3.12194  -0.00009   0.00082  -0.00488  -0.00408  -3.12602
   D24       -0.00276  -0.00001   0.00096  -0.00145  -0.00055  -0.00331
   D25       -2.96300  -0.00042  -0.00768  -0.01964  -0.02700  -2.99000
   D26        3.12211   0.00006   0.00371   0.00202   0.00566   3.12777
   D27        0.16187  -0.00035  -0.00493  -0.01617  -0.02080   0.14107
   D28       -0.00982   0.00003   0.00214   0.00054   0.00267  -0.00715
   D29        3.13967  -0.00016   0.00225  -0.00279  -0.00049   3.13919
   D30        3.11989   0.00009  -0.00015   0.00403   0.00386   3.12376
   D31       -0.01379  -0.00010  -0.00004   0.00069   0.00070  -0.01309
   D32        0.00764  -0.00001  -0.00187   0.00054  -0.00130   0.00634
   D33        2.90985   0.00001   0.00836   0.02164   0.03023   2.94007
   D34        3.14110   0.00018  -0.00198   0.00398   0.00195  -3.14013
   D35       -0.23987   0.00021   0.00825   0.02508   0.03348  -0.20639
   D36        0.33792   0.00000  -0.02235  -0.01663  -0.03894   0.29897
   D37        2.33070   0.00036  -0.01827  -0.01210  -0.03053   2.30017
   D38       -0.97532  -0.00028  -0.01822  -0.01823  -0.03622  -1.01154
   D39       -2.55041  -0.00016  -0.03330  -0.03983  -0.07317  -2.62359
   D40       -0.55763   0.00020  -0.02923  -0.03529  -0.06476  -0.62239
   D41        2.41954  -0.00044  -0.02917  -0.04142  -0.07045   2.34908
   D42       -1.05438   0.00002   0.00207  -0.00960  -0.00747  -1.06184
   D43        1.07578  -0.00007   0.00218  -0.01246  -0.01022   1.06556
   D44        3.10728  -0.00010   0.00247  -0.01251  -0.01002   3.09727
   D45       -3.13258   0.00013   0.00364  -0.00891  -0.00528  -3.13785
   D46       -1.00242   0.00003   0.00375  -0.01178  -0.00803  -1.01045
   D47        1.02908   0.00000   0.00404  -0.01183  -0.00782   1.02126
   D48        1.07791   0.00002   0.00270  -0.01136  -0.00869   1.06922
   D49       -3.07512  -0.00007   0.00281  -0.01422  -0.01144  -3.08656
   D50       -1.04362  -0.00011   0.00309  -0.01428  -0.01124  -1.05485
   D51       -0.05283   0.00000  -0.00013   0.00958   0.00944  -0.04339
   D52        3.09923  -0.00013   0.00031   0.00338   0.00365   3.10289
   D53       -2.18276   0.00017   0.00062   0.01293   0.01354  -2.16922
   D54        0.96930   0.00004   0.00107   0.00673   0.00776   0.97706
   D55        2.06868   0.00008   0.00035   0.01032   0.01070   2.07938
   D56       -1.06245  -0.00005   0.00080   0.00412   0.00492  -1.05753
   D57       -3.13954  -0.00001  -0.00317   0.00150  -0.00168  -3.14122
   D58        0.00641  -0.00028  -0.00083  -0.01400  -0.01481  -0.00839
   D59       -0.00675   0.00009  -0.00356   0.00673   0.00319  -0.00357
   D60        3.13920  -0.00017  -0.00122  -0.00877  -0.00994   3.12926
   D61        3.13753  -0.00004   0.00246  -0.00272  -0.00025   3.13727
   D62       -0.02326   0.00013   0.00146   0.00757   0.00906  -0.01421
   D63        0.00425  -0.00015   0.00280  -0.00765  -0.00486  -0.00060
   D64        3.12665   0.00003   0.00180   0.00263   0.00445   3.13110
   D65        0.00694  -0.00001   0.00309  -0.00349  -0.00042   0.00652
   D66        3.09409  -0.00009   0.00174  -0.00618  -0.00427   3.08982
   D67       -3.13872   0.00024   0.00091   0.01100   0.01185  -3.12687
   D68       -0.05158   0.00016  -0.00045   0.00832   0.00801  -0.04357
   D69       -0.00006   0.00015  -0.00097   0.00577   0.00479   0.00474
   D70        3.13846   0.00013   0.00101   0.00822   0.00924  -3.13548
   D71       -3.12255  -0.00002  -0.00004  -0.00443  -0.00446  -3.12700
   D72        0.01597  -0.00005   0.00193  -0.00198  -0.00001   0.01596
   D73       -0.00413  -0.00009  -0.00126  -0.00141  -0.00266  -0.00679
   D74       -3.06849  -0.00006   0.00025   0.00205   0.00241  -3.06608
   D75        3.14062  -0.00006  -0.00327  -0.00393  -0.00722   3.13339
   D76        0.07626  -0.00004  -0.00177  -0.00047  -0.00216   0.07410
   D77       -0.16475  -0.00009   0.01184  -0.01207  -0.00028  -0.16503
   D78       -2.16007  -0.00054   0.00725  -0.01734  -0.01027  -2.17034
   D79        1.14966   0.00009   0.00712  -0.01131  -0.00402   1.14564
   D80        2.89662  -0.00015   0.01014  -0.01581  -0.00571   2.89091
   D81        0.90130  -0.00060   0.00555  -0.02109  -0.01570   0.88560
   D82       -2.07216   0.00003   0.00542  -0.01505  -0.00945  -2.08161
   D83       -1.06013   0.00000   0.00123  -0.00235  -0.00113  -1.06125
   D84        3.09270  -0.00002   0.00172  -0.00330  -0.00158   3.09112
   D85        1.06944  -0.00002   0.00183  -0.00348  -0.00166   1.06778
   D86        1.06530   0.00002   0.00111  -0.00171  -0.00062   1.06468
   D87       -1.06506   0.00000   0.00159  -0.00266  -0.00107  -1.06613
   D88       -3.08831   0.00000   0.00170  -0.00285  -0.00116  -3.08947
   D89       -3.14095   0.00002   0.00089  -0.00174  -0.00085   3.14139
   D90        1.01188   0.00000   0.00138  -0.00269  -0.00130   1.01058
   D91       -1.01138   0.00000   0.00148  -0.00288  -0.00138  -1.01276
   D92       -0.10603   0.00000  -0.00555  -0.00879  -0.01432  -0.12036
   D93        3.04032  -0.00003  -0.00276  -0.01268  -0.01542   3.02490
   D94        2.02728  -0.00001  -0.00607  -0.00789  -0.01395   2.01333
   D95       -1.10955  -0.00003  -0.00328  -0.01178  -0.01505  -1.12460
   D96       -2.23909  -0.00001  -0.00598  -0.00752  -0.01350  -2.25259
   D97        0.90726  -0.00004  -0.00319  -0.01141  -0.01459   0.89267
   D98       -3.13895   0.00012   0.00306   0.00060   0.00368  -3.13528
   D99        0.00857  -0.00004   0.00316  -0.00378  -0.00060   0.00797
   D100      -0.00153   0.00014   0.00061   0.00401   0.00464   0.00311
   D101      -3.13720  -0.00002   0.00071  -0.00037   0.00036  -3.13683
   D102       3.14063  -0.00013  -0.00254  -0.00138  -0.00394   3.13669
   D103      -0.01008  -0.00003  -0.00334   0.00178  -0.00155  -0.01163
   D104       0.00264  -0.00015  -0.00043  -0.00432  -0.00477  -0.00213
   D105       3.13511  -0.00005  -0.00123  -0.00116  -0.00237   3.13274
   D106      -0.00010  -0.00008  -0.00058  -0.00233  -0.00293  -0.00303
   D107      -3.09946  -0.00012  -0.00328  -0.00403  -0.00723  -3.10669
   D108       3.13601   0.00006  -0.00068   0.00172   0.00102   3.13704
   D109       0.03664   0.00002  -0.00338   0.00002  -0.00328   0.03337
   D110      -0.00280   0.00010   0.00008   0.00302   0.00311   0.00031
   D111       3.12464   0.00011  -0.00219   0.00521   0.00306   3.12770
   D112      -3.13524   0.00000   0.00087  -0.00016   0.00070  -3.13454
   D113      -0.00780   0.00001  -0.00140   0.00203   0.00065  -0.00714
   D114       0.00176  -0.00001   0.00030  -0.00043  -0.00012   0.00164
   D115       3.10434   0.00000   0.00266   0.00082   0.00360   3.10794
   D116      -3.12531  -0.00002   0.00263  -0.00266  -0.00006  -3.12537
   D117      -0.02273  -0.00001   0.00498  -0.00141   0.00366  -0.01907
   D118      -1.60665  -0.00030   0.01615  -0.00425   0.01169  -1.59496
   D119       1.17231   0.00021   0.01613  -0.00152   0.01476   1.18707
   D120       2.86505   0.00020   0.00543  -0.00015   0.00539   2.87043
   D121       1.58296  -0.00033   0.01318  -0.00602   0.00694   1.58989
   D122      -1.92127   0.00018   0.01316  -0.00329   0.01000  -1.91126
   D123      -0.22853   0.00017   0.00246  -0.00192   0.00063  -0.22790
   D124      -0.57814   0.00088   0.02096   0.03490   0.05597  -0.52217
   D125       2.94838   0.00043   0.02078   0.03297   0.05398   3.00237
   D126       1.24470   0.00046   0.03179   0.03156   0.06341   1.30811
   D127       3.05741   0.00020  -0.00103   0.00372   0.00253   3.05994
   D128       0.30075  -0.00024  -0.00121   0.00179   0.00055   0.30130
   D129      -1.40293  -0.00022   0.00980   0.00038   0.00997  -1.39296
         Item               Value     Threshold  Converged?
 Maximum Force            0.001495     0.000450     NO 
 RMS     Force            0.000236     0.000300     YES
 Maximum Displacement     0.144367     0.001800     NO 
 RMS     Displacement     0.030496     0.001200     NO 
 Predicted change in Energy=-1.954687D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384218   -2.648136    3.075851
      2          6           0       -2.538003   -3.714541    2.340085
      3          6           0       -1.631488   -3.102928    1.306146
      4          6           0       -1.502846   -1.787056    0.905680
      5          7           0       -0.692131   -3.804100    0.531911
      6          6           0       -0.030104   -2.933302   -0.289542
      7          7           0       -0.506827   -1.692043   -0.088350
      8          6           0       -2.046015    4.208497    2.700645
      9          6           0       -1.028148    4.868114    1.738383
     10          6           0       -0.443467    3.871602    0.774230
     11          6           0       -0.651614    2.509296    0.674983
     12          7           0        0.471976    4.166736   -0.248707
     13          6           0        0.792890    3.020589   -0.926230
     14          7           0        0.117264    1.991292   -0.387907
     15          6           0        5.226609    0.279541    2.435483
     16          6           0        5.314466   -0.291462    1.005271
     17          6           0        3.999784   -0.299830    0.268954
     18          6           0        2.697174   -0.010830    0.653764
     19          7           0        3.905079   -0.652446   -1.086523
     20          6           0        2.603742   -0.579844   -1.491727
     21          7           0        1.845354   -0.191475   -0.447288
     22          1           0       -4.024143   -3.132886    3.819516
     23          1           0       -4.038522   -2.105534    2.381955
     24          1           0       -2.748564   -1.928057    3.606202
     25          1           0       -3.204025   -4.446999    1.861476
     26          1           0       -1.936168   -4.272701    3.071629
     27          1           0       -2.041928   -0.928626    1.267291
     28          1           0       -0.533887   -4.806176    0.567558
     29          1           0        0.743393   -3.219630   -0.982859
     30          1           0       -2.891197    3.769746    2.153302
     31          1           0       -2.451524    4.962650    3.382234
     32          1           0       -1.572974    3.429531    3.313455
     33          1           0       -1.520051    5.679900    1.181117
     34          1           0       -0.220420    5.335602    2.322109
     35          1           0       -1.282120    1.889221    1.289312
     36          1           0        0.835408    5.090244   -0.461983
     37          1           0        1.480672    2.973489   -1.754799
     38          1           0        4.887377    1.322588    2.432899
     39          1           0        4.547641   -0.309430    3.064530
     40          1           0        6.214810    0.253098    2.904816
     41          1           0        5.706403   -1.318335    1.048203
     42          1           0        6.043334    0.293849    0.425866
     43          1           0        2.335314    0.305042    1.617497
     44          1           0        4.688346   -0.915227   -1.675961
     45          1           0        2.262126   -0.789419   -2.492928
     46          8           0       -1.885214    0.372416   -1.024947
     47          1           0       -2.433843   -0.370693   -1.343091
     48          1           0       -2.217807    1.248474   -1.299992
     49         28           0       -0.019928    0.092850   -0.566591
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547466   0.000000
     3  C    2.531946   1.504948   0.000000
     4  C    2.998442   2.616155   1.381463   0.000000
     5  N    3.880105   2.585489   1.404804   2.205772   0.000000
     6  C    4.759965   3.716830   2.267030   2.216169   1.367974
     7  N    4.382426   3.756790   2.280368   1.410383   2.209038
     8  C    6.996069   7.946483   7.454756   6.282005   8.410595
     9  C    7.989612   8.735198   8.005521   6.723840   8.762179
    10  C    7.513484   8.024247   7.094955   5.758469   7.683550
    11  C    6.311132   6.713209   5.731978   4.385939   6.315147
    12  N    8.506785   8.824757   7.725939   6.378100   8.093128
    13  C    8.099340   8.193023   6.954032   5.633804   7.134973
    14  N    6.766260   6.859221   5.646151   4.309761   5.923491
    15  C    9.117439   8.732181   7.729812   7.203936   7.438494
    16  C    9.247070   8.669513   7.499409   6.980148   6.974374
    17  C    8.241158   7.661102   6.375292   5.735521   5.862006
    18  C    7.057280   6.630854   5.359476   4.567123   5.088333
    19  N    8.627976   7.913998   6.510246   5.873829   5.804015
    20  C    7.810010   7.137692   5.668440   4.906016   5.035247
    21  N    6.767282   6.276564   4.862049   3.948018   4.522026
    22  H    1.094315   2.176155   3.470263   4.081499   4.728760
    23  H    1.097280   2.200504   2.818860   2.951350   4.184032
    24  H    1.097197   2.199753   2.813972   2.977334   4.147254
    25  H    2.177862   1.099612   2.141913   3.298917   2.913876
    26  H    2.176253   1.099502   2.139657   3.325288   2.866598
    27  H    2.833610   3.026269   2.213043   1.076231   3.260534
    28  H    4.367270   2.889636   2.156686   3.188776   1.015120
    29  H    5.816950   4.696217   3.300488   3.265646   2.167225
    30  H    6.502566   7.494944   7.038337   5.861922   8.051580
    31  H    7.673842   8.739977   8.368760   7.252023   9.384866
    32  H    6.346266   7.274373   6.834160   5.745875   7.799890
    33  H    8.741928   9.520239   8.784424   7.472054   9.542178
    34  H    8.620777   9.342194   8.615804   7.374493   9.325313
    35  H    5.310192   5.838108   5.004387   3.702824   5.773702
    36  H    9.497580   9.836449   8.737272   7.391562   9.079128
    37  H    8.865946   8.811786   7.481829   6.216294   7.475682
    38  H    9.197788   8.973156   7.959294   7.268922   7.812015
    39  H    8.269465   7.894678   7.005510   6.591844   6.788378
    40  H   10.029344   9.626672   8.682341   8.229277   8.354481
    41  H    9.408459   8.682222   7.556186   7.225876   6.883808
    42  H   10.225284   9.662855   8.438950   7.842527   7.884854
    43  H    6.600083   6.358333   5.238961   4.428886   5.218138
    44  H    9.526225   8.728396   7.322520   6.764304   6.493829
    45  H    8.145386   7.413204   5.911473   5.169220   5.192840
    46  O    5.309170   5.334116   4.192420   2.921788   4.614167
    47  H    5.061324   4.975736   3.889387   2.815991   4.282228
    48  H    5.974285   6.163132   5.105920   3.819764   5.586775
    49  Ni   5.665583   5.411625   4.039463   2.810814   4.104239
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344792   0.000000
     8  C    8.000650   6.705517   0.000000
     9  C    8.122233   6.829670   1.548255   0.000000
    10  C    6.899941   5.630470   2.528385   1.504819   0.000000
    11  C    5.562235   4.272574   2.989138   2.614693   1.381684
    12  N    7.117885   5.942142   3.878234   2.586664   1.404115
    13  C    6.044130   4.959859   4.756545   3.718829   2.268119
    14  N    4.927780   3.747823   4.374349   3.756220   2.280471
    15  C    6.736554   6.567280   8.270312   7.788642   6.914652
    16  C    6.100843   6.086467   8.792076   8.208985   7.109027
    17  C    4.846348   4.730270   7.924002   7.358462   6.115441
    18  C    4.107154   3.693620   6.670104   6.233660   4.995139
    19  N    4.617699   4.641338   8.566616   7.924229   6.545170
    20  C    3.731107   3.589163   7.881906   7.300993   5.851104
    21  N    3.325634   2.813058   6.664232   6.215595   4.820726
    22  H    5.733806   5.451510   7.685100   8.793356   8.435511
    23  H    4.887690   4.329695   6.628622   7.622880   7.157887
    24  H    4.855653   4.327910   6.242668   7.255104   6.853436
    25  H    4.122127   4.320473   8.772844   9.566657   8.831868
    26  H    4.089565   4.322995   8.490019   9.282055   8.592780
    27  H    3.238810   2.185659   5.333343   5.903547   5.083342
    28  H    2.120396   3.182574   9.386209   9.757408   8.680709
    29  H    1.077483   2.167192   8.747918   8.715224   7.401457
    30  H    7.686624   6.367210   1.098372   2.202163   2.811334
    31  H    9.038323   7.753176   1.094417   2.176507   3.467617
    32  H    7.473131   6.240150   1.098222   2.201638   2.814050
    33  H    8.863973   7.548755   2.179594   1.100686   2.143486
    34  H    8.673622   7.435061   2.178635   1.100775   2.142189
    35  H    5.226571   3.914649   2.820361   3.023239   2.213252
    36  H    8.071935   6.923916   4.368328   2.892022   2.156116
    37  H    6.270534   5.338013   5.814959   4.699586   3.302258
    38  H    7.050241   6.673988   7.514790   6.931562   6.137307
    39  H    6.252220   6.115547   8.001273   7.723669   6.902003
    40  H    7.704286   7.610717   9.161228   8.667144   7.871824
    41  H    6.107798   6.327372   9.663148   9.170752   8.051795
    42  H    6.914692   6.863876   9.270202   8.523642   7.416216
    43  H    4.440594   3.869887   5.967094   5.670019   4.599246
    44  H    5.315877   5.487601   9.526743   8.819472   7.433213
    45  H    3.834770   3.776748   8.397168   7.793432   6.302354
    46  O    3.861350   2.653141   5.349898   5.346201   4.190463
    47  H    3.668090   2.652118   6.121372   6.238314   5.142151
    48  H    4.826417   3.611394   4.979593   4.873275   3.785695
    49  Ni   3.038824   1.910923   5.631910   5.397459   4.031892
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205167   0.000000
    13  C    2.216279   1.369553   0.000000
    14  N    1.410403   2.208564   1.343769   0.000000
    15  C    6.528757   6.702364   6.202607   6.083340   0.000000
    16  C    6.599049   6.700574   5.928325   5.844896   1.542488
    17  C    5.448995   5.715208   4.768419   4.555728   2.556290
    18  C    4.191165   4.818507   3.913078   3.427755   3.107552
    19  N    5.819189   5.976005   4.816907   4.671718   3.875509
    20  C    4.983449   5.349724   4.069655   3.743225   4.800099
    21  N    3.845582   4.573795   3.413857   2.784653   4.468233
    22  H    7.286718   9.489468   9.142820   7.817343   9.956737
    23  H    5.973404   8.161271   7.782272   6.459619   9.567346
    24  H    5.716586   7.898019   7.587749   6.287064   8.357479
    25  H    7.504172   9.600118   8.916922   7.585662   9.682213
    26  H    7.306810   9.383383   8.753440   7.444634   8.510756
    27  H    3.755410   5.880533   5.333294   3.990953   7.460292
    28  H    7.317208   9.065936   8.077747   6.895106   7.908032
    29  H    6.124956   7.427721   6.240672   5.282018   6.635396
    30  H    2.964776   4.151889   4.859758   4.321051   8.840811
    31  H    4.072817   4.729066   5.732424   5.444411   9.043317
    32  H    2.942325   4.173043   4.872318   4.315730   7.545038
    33  H    3.326121   2.881360   4.106402   4.329950   8.732396
    34  H    3.299539   2.907706   4.115555   4.317711   7.432814
    35  H    1.076769   3.260280   3.239488   2.186723   6.802082
    36  H    3.188294   1.015105   2.121510   3.181937   7.128873
    37  H    3.265878   2.170166   1.077864   2.166099   6.232805
    38  H    5.931185   5.897113   5.561635   5.581942   1.096828
    39  H    6.378668   6.901060   6.411969   6.069669   1.097080
    40  H    7.563753   7.631606   7.192576   7.144467   1.094310
    41  H    7.430642   7.692022   6.845967   6.652407   2.169783
    42  H    7.056387   6.818675   6.068809   6.217865   2.169287
    43  H    3.829988   4.676261   4.027880   3.432904   3.004886
    44  H    6.765313   6.755824   5.588141   5.567918   4.315225
    45  H    5.422827   5.727533   4.373712   4.094373   5.849793
    46  O    2.996296   4.533846   3.767600   2.652640   7.909566
    47  H    3.942499   5.498156   4.699614   3.605481   8.566385
    48  H    2.818361   4.105654   3.513458   2.614620   8.385222
    49  Ni   2.789219   4.115770   3.059684   1.911761   6.047599
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506858   0.000000
    18  C    2.655660   1.388665   0.000000
    19  N    2.547997   1.403790   2.213437   0.000000
    20  C    3.696781   2.264363   2.221630   1.364895   0.000000
    21  N    3.762268   2.272952   1.403761   2.205353   1.347901
    22  H   10.158901   9.220417   8.058866   9.648542   8.868832
    23  H    9.626240   8.505275   7.262509   8.788777   7.839185
    24  H    8.628773   7.702502   6.484498   8.241348   7.513570
    25  H    9.516631   8.463451   7.480796   8.580716   7.741383
    26  H    8.525948   7.672953   6.743699   8.032225   7.421064
    27  H    7.388583   6.155837   4.865989   6.401843   5.414432
    28  H    7.401180   6.399257   5.782952   6.300308   5.652190
    29  H    5.781136   4.549324   4.097828   4.073995   3.269299
    30  H    9.227366   8.221790   6.911676   8.731644   7.899337
    31  H    9.672965   8.888508   7.660884   9.586735   8.945975
    32  H    8.161515   7.364289   6.094605   8.125971   7.523951
    33  H    9.077373   8.188881   7.102640   8.641344   7.958276
    34  H    8.002054   7.333734   6.315066   8.030892   7.583782
    35  H    6.953488   5.807889   4.455209   6.245934   5.378697
    36  H    7.153849   6.292888   5.543647   6.541515   6.028042
    37  H    5.742462   4.599578   4.023333   4.412679   3.735862
    38  H    2.196743   2.846527   3.120947   4.153552   4.923101
    39  H    2.197473   2.848769   3.053716   4.214474   4.960982
    40  H    2.171505   3.487096   4.184574   4.699538   5.750060
    41  H    1.099967   2.134744   3.304635   2.871452   4.077146
    42  H    1.099795   2.133817   3.367722   2.784768   4.033769
    43  H    3.099352   2.225960   1.076801   3.269965   3.243818
    44  H    2.823139   2.153027   3.195359   1.014888   2.119433
    45  H    4.669276   3.299568   3.270648   2.167033   1.078437
    46  O    7.509855   6.062944   4.895225   5.880614   4.612528
    47  H    8.096751   6.632892   5.517632   6.350365   5.044115
    48  H    8.026256   6.596762   5.436916   6.414733   5.160121
    49  Ni   5.574424   4.124368   2.980379   4.028830   2.862174
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.829975   0.000000
    23  H    6.803546   1.766986   0.000000
    24  H    6.367934   1.767545   1.787253   0.000000
    25  H    6.995435   2.496679   2.539634   3.097835   0.000000
    26  H    6.583244   2.493622   3.097121   2.538328   1.761339
    27  H    4.312091   3.911751   2.571766   2.639831   3.752662
    28  H    5.290196   5.055394   4.782047   4.735157   2.988790
    29  H    3.266631   6.767550   5.952302   5.909434   5.017847
    30  H    6.699945   7.190700   5.990621   5.881856   8.227874
    31  H    7.726151   8.258453   7.312889   6.900742   9.561404
    32  H    6.240180   7.023507   6.130544   5.492856   8.173634
    33  H    6.960653   9.533982   8.270289   8.079065  10.288475
    34  H    6.518095   9.403500   8.363730   7.797509  10.237839
    35  H    4.138377   6.256371   4.974906   4.700005   6.645959
    36  H    5.377431  10.467394   9.144528   8.868571  10.614824
    37  H    3.443773   9.932965   8.565670   8.405470   9.491442
    38  H    4.454409  10.059281   9.561709   8.381582   9.954167
    39  H    4.432734   9.056345   8.798528   7.493194   8.868773
    40  H    5.525069  10.823018  10.534104   9.251565  10.577992
    41  H    4.291154  10.278925   9.867226   8.854467   9.478696
    42  H    4.315202  11.163040  10.546428   9.609832  10.490485
    43  H    2.179433   7.557177   6.857190   5.898092   7.302444
    44  H    3.180575  10.536875   9.697512   9.177946   9.342183
    45  H    2.171608   9.211729   8.074330   7.975143   7.887809
    46  O    3.816910   6.350667   4.731168   5.242623   5.770395
    47  H    4.375627   6.067229   4.411421   5.198070   5.242012
    48  H    4.394296   6.976283   5.302933   5.868798   6.588316
    49  Ni   1.890596   6.758479   5.447560   5.379751   6.053446
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.801271   0.000000
    28  H    2.919137   4.218911   0.000000
    29  H    4.972714   4.250869   2.559760   0.000000
    30  H    8.150850   4.856024   9.034264   8.479218   0.000000
    31  H    9.254933   6.272790  10.345516   9.808733   1.768222
    32  H    7.714582   4.837380   8.743371   8.248347   1.788691
    33  H   10.139105   6.629660  10.550202   9.434384   2.544381
    34  H    9.789027   6.608410  10.297202   9.221917   3.100557
    35  H    6.447768   2.918570   6.775627   5.946917   2.621447
    36  H   10.384257   6.891752  10.043608   8.326692   4.740361
    37  H    9.352886   6.063682   8.365105   6.284440   5.917814
    38  H    8.847372   7.378473   8.392338   7.033615   8.159226
    39  H    7.599167   6.858271   7.230319   6.270799   8.532662
    40  H    9.324651   8.500099   8.752368   7.557133   9.790350
    41  H    8.439871   7.761218   7.165003   5.689605  10.051296
    42  H    9.566917   8.220334   8.324072   6.512942   9.741239
    43  H    6.427736   4.561231   5.954766   4.660406   6.293463
    44  H    8.814558   7.345712   6.888003   4.620965   9.698541
    45  H    7.792511   5.716948   5.772227   3.239257   8.302420
    46  O    6.193678   2.640383   5.583903   4.451308   4.759740
    47  H    5.912960   2.697958   5.189790   4.282644   5.438490
    48  H    7.047962   3.370703   6.556075   5.369659   4.328453
    49  Ni   5.997221   2.914621   5.054790   3.424684   5.400145
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.768342   0.000000
    33  H    2.495397   3.100617   0.000000
    34  H    2.498156   2.538754   1.763362   0.000000
    35  H    3.897923   2.560139   3.799680   3.751189   0.000000
    36  H    5.059467   4.776213   2.931835   2.987665   4.218710
    37  H    6.768164   5.934639   4.994858   5.009439   4.251502
    38  H    8.246863   6.852060   7.849093   6.496625   6.300123
    39  H    8.768356   7.176609   8.731334   7.426438   6.478547
    40  H    9.874875   8.420588   9.604655   8.220923   7.841601
    41  H   10.557000   8.981255  10.060547   9.001386   7.693244
    42  H   10.134122   8.728048   9.315833   8.261333   7.546723
    43  H    6.908069   5.283315   6.628979   5.686368   3.962720
    44  H   10.540992   9.109079   9.497514   8.896820   7.232166
    45  H    9.477464   8.137667   8.345990   8.177010   5.834563
    46  O    6.388600   5.316502   5.759292   6.213497   2.831999
    47  H    7.125557   6.071757   6.619389   7.134055   3.655574
    48  H    5.981051   5.143610   5.126432   5.814963   2.826759
    49  Ni   6.724644   5.347911   6.043176   5.989260   2.874796
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562888   0.000000
    38  H    6.244520   5.645168   0.000000
    39  H    7.441334   6.588610   1.782656   0.000000
    40  H    7.979429   7.178064   1.768783   1.766749   0.000000
    41  H    8.190064   6.643295   3.092355   2.534994   2.484933
    42  H    7.135557   5.723080   2.534309   3.092506   2.485208
    43  H    5.428823   4.384450   2.865886   2.714014   4.087833
    44  H    7.237717   5.041576   4.682964   4.781113   4.967755
    45  H    6.382061   3.913435   5.967938   6.028209   6.770982
    46  O    5.475091   4.315954   7.663388   7.653128   9.003759
    47  H    6.425433   5.164928   8.409848   8.256633   9.655725
    48  H    4.978312   4.106249   8.026432   8.200451   9.475243
    49  Ni   5.071143   3.458572   5.881397   5.848893   7.137808
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760671   0.000000
    43  H    3.784666   3.894808   0.000000
    44  H    2.935984   2.777685   4.227610   0.000000
    45  H    4.968139   4.897996   4.254269   2.563163   0.000000
    46  O    8.049177   8.060577   4.979951   6.730047   4.550303
    47  H    8.536973   8.685237   5.653898   7.150726   4.852791
    48  H    8.654227   8.493312   5.489328   7.246924   5.064178
    49  Ni   6.114726   6.147237   3.219073   4.941130   3.113992
                   46         47         48         49
    46  O    0.000000
    47  H    0.976944   0.000000
    48  H    0.976599   1.634084   0.000000
    49  Ni   1.941015   2.577753   2.589212   0.000000
 Stoichiometry    C15H26N6NiO(2+)
 Framework group  C1[X(C15H26N6NiO)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.634831    2.020623    1.831913
      2          6           0       -5.011591    0.633116    1.259612
      3          6           0       -3.905453    0.045926    0.425026
      4          6           0       -2.681471    0.579984    0.071345
      5          7           0       -3.920562   -1.229742   -0.163121
      6          6           0       -2.746903   -1.442215   -0.832998
      7          7           0       -1.969574   -0.351450   -0.712756
      8          6           0        1.901301    4.515158    1.796511
      9          6           0        3.098231    3.872285    1.054105
     10          6           0        2.669274    2.703827    0.208422
     11          6           0        1.420214    2.133176    0.055918
     12          7           0        3.511392    1.941786   -0.617212
     13          6           0        2.786107    0.957108   -1.233691
     14          7           0        1.502964    1.052073   -0.846082
     15          6           0        2.412734   -3.667534    2.882814
     16          6           0        2.135608   -4.268430    1.489475
     17          6           0        1.523310   -3.295440    0.515307
     18          6           0        1.043600   -1.998950    0.647152
     19          7           0        1.326964   -3.616320   -0.837140
     20          6           0        0.753145   -2.559576   -1.482865
     21          7           0        0.568380   -1.559346   -0.598423
     22          1           0       -5.462005    2.408951    2.434001
     23          1           0       -4.440968    2.746106    1.031842
     24          1           0       -3.753096    1.960024    2.482076
     25          1           0       -5.925437    0.720385    0.654288
     26          1           0       -5.250234   -0.051231    2.086427
     27          1           0       -2.278170    1.542925    0.332814
     28          1           0       -4.688674   -1.891222   -0.109123
     29          1           0       -2.507160   -2.345778   -1.368784
     30          1           0        1.149668    4.897530    1.092763
     31          1           0        2.250624    5.361237    2.396404
     32          1           0        1.421957    3.801298    2.479684
     33          1           0        3.589255    4.628005    0.422210
     34          1           0        3.850510    3.542052    1.786723
     35          1           0        0.498023    2.421211    0.531347
     36          1           0        4.505659    2.100246   -0.746678
     37          1           0        3.198295    0.231545   -1.915930
     38          1           0        3.117160   -2.828656    2.827118
     39          1           0        1.489853   -3.320324    3.363770
     40          1           0        2.854698   -4.429493    3.532121
     41          1           0        1.467907   -5.136163    1.595030
     42          1           0        3.075950   -4.651318    1.066741
     43          1           0        1.013881   -1.379438    1.527392
     44          1           0        1.580130   -4.499237   -1.268838
     45          1           0        0.509084   -2.543719   -2.533203
     46          8           0       -0.841066    1.751127   -1.872409
     47          1           0       -1.720432    1.760171   -2.297911
     48          1           0       -0.243908    2.452808   -2.196125
     49         28           0       -0.153237    0.123561   -1.069001
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2038339      0.1807978      0.1215239
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       91 beta electrons
       nuclear repulsion energy      2235.7580972533 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13279 LenP2D=   52527.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.43D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Ni_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.000637   -0.000343   -0.001066 Ang=   0.15 deg.
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1159.76590813     A.U. after   15 cycles
            NFock= 15  Conv=0.52D-08     -V/T= 2.0636
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13279 LenP2D=   52527.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000106300   -0.000306286    0.000070088
      3        6           0.000176972    0.000084887    0.000040112
      4        6           0.000015653    0.000101748   -0.000097617
      5        7          -0.000230071   -0.000008439   -0.000192140
      6        6          -0.000750643   -0.000145575    0.000178662
      7        7           0.001684137   -0.000312644   -0.000582754
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000105425    0.000502139    0.000066005
     10        6           0.000163477    0.000161367    0.000270969
     11        6          -0.000432312    0.000006745   -0.000452373
     12        7           0.000393472   -0.000330754   -0.000426958
     13        6           0.000387493    0.000238328    0.000311034
     14        7          -0.000365283   -0.000194226    0.000305532
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000034750    0.000078777   -0.000008533
     17        6           0.000075452    0.000196213   -0.000223592
     18        6          -0.000130190   -0.000124111    0.000339490
     19        7           0.000090271   -0.000153249    0.000139126
     20        6           0.000124372    0.000117031    0.000198685
     21        7          -0.000536633   -0.000255565   -0.000790963
     22        1          -0.000080948   -0.000018412   -0.000100035
     23        1          -0.000016942   -0.000052024    0.000156250
     24        1          -0.000047116   -0.000113242   -0.000158338
     25        1           0.000019142    0.000123644    0.000068136
     26        1          -0.000000111    0.000025241   -0.000123028
     27        1           0.000206550   -0.000140576    0.000029510
     28        1          -0.000071978    0.000083315    0.000056746
     29        1           0.000090531    0.000166341    0.000254245
     30        1           0.000681028    0.000394797    0.000380783
     31        1           0.000028680   -0.000150092    0.000030623
     32        1          -0.000372718    0.000635275   -0.000312262
     33        1           0.000412255   -0.000694053    0.000388156
     34        1          -0.000647583   -0.000373160   -0.000534068
     35        1           0.000079252    0.000069808    0.000011807
     36        1          -0.000011055   -0.000020146    0.000027958
     37        1          -0.000205778   -0.000013416   -0.000044035
     38        1          -0.000020581   -0.000014128   -0.000037408
     39        1           0.000027307    0.000014081   -0.000005616
     40        1           0.000019057   -0.000016866    0.000007258
     41        1          -0.000039635    0.000030027    0.000039645
     42        1           0.000035169   -0.000035520   -0.000029164
     43        1          -0.000048647   -0.000085157   -0.000047185
     44        1          -0.000009424   -0.000025687   -0.000030783
     45        1          -0.000013527   -0.000081083    0.000037042
     46        8          -0.000632713   -0.000326755   -0.001477279
     47        1          -0.000241324    0.000357280    0.000850378
     48        1           0.000273716   -0.000273530    0.000130493
     49       28           0.000040128    0.001249844    0.001322058
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001684137 RMS     0.000348366

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001013029 RMS     0.000198501
 Search for a local minimum.
 Step number  17 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   15   16   17
 DE= -2.42D-04 DEPred=-1.95D-04 R= 1.24D+00
 TightC=F SS=  1.41D+00  RLast= 2.95D-01 DXNew= 5.0454D+00 8.8497D-01
 Trust test= 1.24D+00 RLast= 2.95D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00155   0.00218   0.00230   0.00240   0.00244
     Eigenvalues ---    0.00719   0.00864   0.01076   0.01181   0.01322
     Eigenvalues ---    0.01390   0.01396   0.01461   0.01557   0.01781
     Eigenvalues ---    0.01813   0.01834   0.01858   0.01899   0.01945
     Eigenvalues ---    0.01997   0.02038   0.02112   0.02146   0.02202
     Eigenvalues ---    0.02224   0.02289   0.02298   0.02442   0.02681
     Eigenvalues ---    0.03312   0.03890   0.03925   0.04056   0.04237
     Eigenvalues ---    0.04642   0.05286   0.05301   0.05313   0.05377
     Eigenvalues ---    0.05386   0.05477   0.05575   0.05591   0.05620
     Eigenvalues ---    0.06181   0.08605   0.09318   0.09363   0.09607
     Eigenvalues ---    0.10870   0.11980   0.12206   0.12596   0.12943
     Eigenvalues ---    0.13010   0.14042   0.14212   0.15932   0.15957
     Eigenvalues ---    0.15998   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16004
     Eigenvalues ---    0.16007   0.16019   0.16041   0.16070   0.16095
     Eigenvalues ---    0.16132   0.16259   0.17049   0.21673   0.22253
     Eigenvalues ---    0.22552   0.22794   0.22830   0.23041   0.23290
     Eigenvalues ---    0.23767   0.24246   0.24738   0.24917   0.25160
     Eigenvalues ---    0.25262   0.27431   0.27731   0.28022   0.31741
     Eigenvalues ---    0.32155   0.32231   0.33708   0.33718   0.33761
     Eigenvalues ---    0.33838   0.33859   0.34008   0.34020   0.34023
     Eigenvalues ---    0.34082   0.34112   0.34174   0.34237   0.34267
     Eigenvalues ---    0.34389   0.35637   0.36096   0.36198   0.36294
     Eigenvalues ---    0.36335   0.36360   0.38508   0.39134   0.39609
     Eigenvalues ---    0.41128   0.42658   0.42860   0.43075   0.45384
     Eigenvalues ---    0.45422   0.45572   0.45587   0.45651   0.46006
     Eigenvalues ---    0.49488   0.49943   0.50189   0.53200   0.54266
     Eigenvalues ---    0.54449   0.54735   0.559001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    17   16   15   14   13
 RFO step:  Lambda=-2.96228710D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.46726   -0.43845    0.00241   -0.07557    0.04435
 Iteration  1 RMS(Cart)=  0.02482133 RMS(Int)=  0.00029279
 Iteration  2 RMS(Cart)=  0.00046758 RMS(Int)=  0.00009732
 New curvilinear step failed, DQL= 2.27D-06 SP=-2.07D-02.
 ITry= 1 IFail=1 DXMaxC= 1.33D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02329045 RMS(Int)=  0.00026491
 Iteration  2 RMS(Cart)=  0.00042085 RMS(Int)=  0.00009168
 New curvilinear step failed, DQL= 2.06D-06 SP=-2.03D-02.
 ITry= 2 IFail=1 DXMaxC= 1.25D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02179608 RMS(Int)=  0.00023878
 Iteration  2 RMS(Cart)=  0.00037729 RMS(Int)=  0.00008633
 New curvilinear step failed, DQL= 1.90D-06 SP=-1.90D-02.
 ITry= 3 IFail=1 DXMaxC= 1.16D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02034642 RMS(Int)=  0.00021443
 Iteration  2 RMS(Cart)=  0.00033696 RMS(Int)=  0.00008129
 New curvilinear step failed, DQL= 1.77D-06 SP=-1.75D-02.
 ITry= 4 IFail=1 DXMaxC= 1.08D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01895190 RMS(Int)=  0.00019192
 Iteration  2 RMS(Cart)=  0.00029993 RMS(Int)=  0.00007656
 New curvilinear step failed, DQL= 1.68D-06 SP=-1.54D-02.
 ITry= 5 IFail=1 DXMaxC= 1.00D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01762579 RMS(Int)=  0.00017130
 Iteration  2 RMS(Cart)=  0.00026630 RMS(Int)=  0.00007212
 New curvilinear step failed, DQL= 1.62D-06 SP=-1.35D-02.
 ITry= 6 IFail=1 DXMaxC= 9.19D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01638492 RMS(Int)=  0.00015265
 Iteration  2 RMS(Cart)=  0.00023620 RMS(Int)=  0.00006800
 New curvilinear step failed, DQL= 1.58D-06 SP=-1.12D-02.
 ITry= 7 IFail=1 DXMaxC= 8.37D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01525034 RMS(Int)=  0.00013610
 Iteration  2 RMS(Cart)=  0.00020980 RMS(Int)=  0.00006417
 New curvilinear step failed, DQL= 1.54D-06 SP=-9.80D-03.
 ITry= 8 IFail=1 DXMaxC= 7.55D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01424772 RMS(Int)=  0.00012180
 Iteration  2 RMS(Cart)=  0.00018736 RMS(Int)=  0.00006065
 Iteration  3 RMS(Cart)=  0.00000015 RMS(Int)=  0.00006065
 ITry= 9 IFail=0 DXMaxC= 6.74D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39524   0.00002   0.00000   0.00000   0.00000  -6.39524
    Y1       -5.00425  -0.00027   0.00000   0.00000   0.00000  -5.00425
    Z1        5.81252   0.00002   0.00000   0.00000   0.00000   5.81252
    X8       -3.86641   0.00014   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95291   0.00063   0.00000   0.00000   0.00000   7.95291
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87686   0.00000   0.00000   0.00000   0.00000   9.87686
   Y15        0.52826   0.00000   0.00000   0.00000   0.00000   0.52826
   Z15        4.60240   0.00001   0.00000   0.00000   0.00000   4.60240
    R1        2.92429   0.00009  -0.00043   0.00050  -0.00035   2.92393
    R2        2.06796  -0.00001   0.00009  -0.00008   0.00006   2.06801
    R3        2.07356  -0.00011   0.00010  -0.00037   0.00004   2.07359
    R4        2.07340  -0.00018   0.00026  -0.00042   0.00019   2.07359
    R5        2.84394  -0.00002  -0.00017  -0.00029  -0.00022   2.84372
    R6        2.07797  -0.00012   0.00019  -0.00048   0.00010   2.07806
    R7        2.07776  -0.00009   0.00063  -0.00024   0.00058   2.07834
    R8        2.61059  -0.00013  -0.00009  -0.00037  -0.00013   2.61046
    R9        2.65469  -0.00031   0.00065  -0.00056   0.00051   2.65520
   R10        2.66524  -0.00010  -0.00011  -0.00034  -0.00014   2.66510
   R11        2.03378  -0.00021   0.00064  -0.00045   0.00055   2.03433
   R12        2.58510  -0.00008  -0.00016  -0.00008  -0.00020   2.58489
   R13        1.91830  -0.00009   0.00023  -0.00020   0.00019   1.91849
   R14        2.54129  -0.00022   0.00091  -0.00063   0.00079   2.54208
   R15        2.03615  -0.00014   0.00036  -0.00038   0.00028   2.03643
   R16        3.61112  -0.00015  -0.00142  -0.00018  -0.00143   3.60969
   R17        2.92578  -0.00018   0.00109   0.00006   0.00108   2.92685
   R18        2.07562  -0.00087   0.00187  -0.00239   0.00140   2.07702
   R19        2.06815  -0.00009  -0.00001  -0.00028  -0.00008   2.06807
   R20        2.07534  -0.00079   0.00125  -0.00207   0.00085   2.07619
   R21        2.84370  -0.00015  -0.00029  -0.00036  -0.00035   2.84334
   R22        2.07999  -0.00089   0.00199  -0.00244   0.00150   2.08150
   R23        2.08016  -0.00092   0.00173  -0.00270   0.00119   2.08135
   R24        2.61100  -0.00007  -0.00029  -0.00022  -0.00030   2.61070
   R25        2.65339   0.00030   0.00043   0.00082   0.00058   2.65397
   R26        2.66528  -0.00022   0.00017  -0.00054   0.00009   2.66536
   R27        2.03480  -0.00008   0.00012  -0.00025   0.00007   2.03487
   R28        2.58808  -0.00047   0.00025  -0.00107   0.00002   2.58810
   R29        1.91827  -0.00003   0.00003  -0.00005   0.00002   1.91829
   R30        2.53935   0.00002   0.00021   0.00008   0.00022   2.53957
   R31        2.03687  -0.00010   0.00008  -0.00021   0.00004   2.03691
   R32        3.61270  -0.00041  -0.00016  -0.00269  -0.00067   3.61203
   R33        2.91488  -0.00005   0.00021  -0.00018   0.00017   2.91505
   R34        2.07270  -0.00001  -0.00003  -0.00003  -0.00003   2.07267
   R35        2.07318  -0.00003  -0.00007  -0.00006  -0.00008   2.07310
   R36        2.06795   0.00002   0.00010   0.00006   0.00011   2.06805
   R37        2.84755   0.00003  -0.00031  -0.00007  -0.00032   2.84723
   R38        2.07864  -0.00004   0.00000  -0.00014  -0.00002   2.07861
   R39        2.07831   0.00002   0.00009   0.00002   0.00009   2.07840
   R40        2.62420   0.00019   0.00007   0.00009   0.00009   2.62429
   R41        2.65278  -0.00012  -0.00017  -0.00013  -0.00020   2.65258
   R42        2.65272   0.00013  -0.00023   0.00013  -0.00020   2.65252
   R43        2.03486  -0.00005   0.00007  -0.00013   0.00005   2.03491
   R44        2.57928   0.00001   0.00031   0.00000   0.00031   2.57959
   R45        1.91786   0.00002   0.00000   0.00004   0.00001   1.91787
   R46        2.54716  -0.00007  -0.00037  -0.00009  -0.00038   2.54678
   R47        2.03795  -0.00001   0.00005  -0.00005   0.00004   2.03799
   R48        3.57271  -0.00036   0.00035  -0.00385  -0.00042   3.57229
   R49        1.84616  -0.00041   0.00002  -0.00083  -0.00015   1.84601
   R50        1.84550  -0.00038   0.00115  -0.00100   0.00095   1.84645
   R51        3.66799   0.00066  -0.00482   0.00414  -0.00400   3.66399
    A1        1.91519  -0.00003  -0.00035  -0.00003  -0.00034   1.91485
    A2        1.94569   0.00014   0.00016   0.00065   0.00030   1.94599
    A3        1.94474  -0.00010  -0.00048  -0.00009  -0.00051   1.94423
    A4        1.87559  -0.00010   0.00109  -0.00067   0.00096   1.87655
    A5        1.87656   0.00010  -0.00047   0.00014  -0.00045   1.87611
    A6        1.90350  -0.00001   0.00008  -0.00004   0.00006   1.90356
    A7        1.95626  -0.00005  -0.00002  -0.00108  -0.00019   1.95606
    A8        1.91215  -0.00009   0.00086   0.00008   0.00085   1.91300
    A9        1.91008   0.00013  -0.00080   0.00076  -0.00066   1.90942
   A10        1.91401   0.00006   0.00158  -0.00003   0.00156   1.91557
   A11        1.91103  -0.00004  -0.00160   0.00004  -0.00161   1.90942
   A12        1.85770   0.00000  -0.00001   0.00032   0.00006   1.85775
   A13        2.26836   0.00010   0.00040   0.00016   0.00048   2.26885
   A14        2.18778  -0.00004  -0.00033   0.00016  -0.00036   2.18742
   A15        1.82698  -0.00006  -0.00010  -0.00031  -0.00017   1.82682
   A16        1.91159   0.00017   0.00018   0.00062   0.00031   1.91190
   A17        2.23408  -0.00008   0.00003  -0.00061  -0.00012   2.23397
   A18        2.13745  -0.00009  -0.00014  -0.00002  -0.00016   2.13729
   A19        1.91434  -0.00005   0.00015  -0.00016   0.00012   1.91447
   A20        2.18658  -0.00006   0.00013  -0.00040   0.00004   2.18662
   A21        2.18221   0.00010  -0.00028   0.00062  -0.00016   2.18206
   A22        1.90303   0.00019  -0.00024   0.00049  -0.00011   1.90293
   A23        2.17080   0.00000   0.00029   0.00039   0.00035   2.17115
   A24        2.20934  -0.00019  -0.00004  -0.00089  -0.00024   2.20910
   A25        1.86880  -0.00025   0.00004  -0.00068  -0.00015   1.86865
   A26        2.00342  -0.00073  -0.00325  -0.00356  -0.00399   1.99942
   A27        2.39553   0.00101   0.00563   0.00622   0.00672   2.40226
   A28        1.94588  -0.00012  -0.00046  -0.00004  -0.00047   1.94541
   A29        1.91462   0.00013  -0.00002   0.00033   0.00006   1.91468
   A30        1.94531   0.00010  -0.00110   0.00097  -0.00090   1.94441
   A31        1.87601  -0.00001  -0.00068  -0.00022  -0.00072   1.87529
   A32        1.90305   0.00004   0.00021   0.00049   0.00029   1.90334
   A33        1.87638  -0.00015   0.00216  -0.00163   0.00183   1.87821
   A34        1.95144   0.00045  -0.00198   0.00224  -0.00150   1.94994
   A35        1.91248  -0.00004  -0.00101   0.00039  -0.00095   1.91153
   A36        1.91109  -0.00014   0.00070  -0.00012   0.00067   1.91176
   A37        1.91522  -0.00021   0.00032  -0.00101   0.00010   1.91532
   A38        1.91335  -0.00014   0.00191  -0.00116   0.00166   1.91501
   A39        1.85792   0.00006   0.00018  -0.00047   0.00009   1.85801
   A40        2.26584  -0.00009   0.00081  -0.00074   0.00072   2.26655
   A41        2.19063   0.00008  -0.00031   0.00049  -0.00027   2.19036
   A42        1.82671   0.00001  -0.00049   0.00024  -0.00044   1.82627
   A43        1.91148  -0.00012   0.00087  -0.00063   0.00072   1.91220
   A44        2.23321   0.00002  -0.00057  -0.00043  -0.00067   2.23253
   A45        2.13847   0.00010  -0.00034   0.00107  -0.00014   2.13833
   A46        1.91481  -0.00004   0.00004  -0.00013   0.00001   1.91482
   A47        2.18672   0.00000  -0.00054   0.00008  -0.00053   2.18619
   A48        2.18161   0.00004   0.00055   0.00002   0.00055   2.18215
   A49        1.90185   0.00001   0.00030  -0.00021   0.00026   1.90210
   A50        2.17290   0.00004  -0.00020   0.00036  -0.00015   2.17275
   A51        2.20844  -0.00005  -0.00006  -0.00014  -0.00012   2.20832
   A52        1.86990   0.00014  -0.00067   0.00072  -0.00054   1.86937
   A53        1.97799   0.00035   0.00231   0.00198   0.00278   1.98077
   A54        2.43300  -0.00050  -0.00180  -0.00307  -0.00250   2.43050
   A55        1.94708  -0.00006  -0.00009  -0.00041  -0.00017   1.94690
   A56        1.94783   0.00002   0.00023   0.00006   0.00024   1.94806
   A57        1.91483   0.00000  -0.00010   0.00009  -0.00009   1.91474
   A58        1.89702   0.00001   0.00014   0.00002   0.00014   1.89716
   A59        1.87894   0.00003  -0.00002   0.00037   0.00006   1.87899
   A60        1.87548  -0.00001  -0.00015  -0.00012  -0.00018   1.87530
   A61        1.98825   0.00004  -0.00044  -0.00044  -0.00052   1.98774
   A62        1.90677  -0.00002   0.00025  -0.00036   0.00018   1.90695
   A63        1.90627  -0.00001  -0.00019   0.00054  -0.00009   1.90619
   A64        1.90156  -0.00001   0.00029  -0.00022   0.00024   1.90180
   A65        1.90047  -0.00001   0.00013   0.00048   0.00022   1.90069
   A66        1.85590   0.00000  -0.00001   0.00002   0.00000   1.85589
   A67        2.32107   0.00009  -0.00049  -0.00035  -0.00054   2.32052
   A68        2.13185  -0.00011   0.00066   0.00007   0.00067   2.13252
   A69        1.83026   0.00002  -0.00018   0.00026  -0.00013   1.83013
   A70        1.90189  -0.00005   0.00012  -0.00022   0.00007   1.90196
   A71        2.24501   0.00008  -0.00016   0.00047  -0.00006   2.24495
   A72        2.13628  -0.00004   0.00004  -0.00025  -0.00001   2.13628
   A73        1.91518  -0.00002   0.00007  -0.00018   0.00003   1.91521
   A74        2.18190   0.00004   0.00018   0.00031   0.00024   2.18214
   A75        2.18608  -0.00002  -0.00024  -0.00016  -0.00027   2.18581
   A76        1.89835   0.00011  -0.00011   0.00015  -0.00007   1.89828
   A77        2.17401  -0.00005  -0.00024  -0.00006  -0.00026   2.17376
   A78        2.21072  -0.00006   0.00035  -0.00004   0.00034   2.21106
   A79        1.87909  -0.00007   0.00009   0.00003   0.00010   1.87918
   A80        2.25084  -0.00025  -0.00211  -0.00163  -0.00242   2.24843
   A81        2.15262   0.00032   0.00208   0.00174   0.00241   2.15503
   A82        1.98163  -0.00006   0.00162   0.00163   0.00141   1.98304
   A83        2.10251   0.00057   0.00444   0.00612   0.00517   2.10768
   A84        2.12115  -0.00035   0.00543   0.00301   0.00554   2.12668
   A85        2.74513   0.00043   0.00013   0.00162   0.00053   2.74566
   A86        1.66606  -0.00024   0.00288  -0.00193   0.00261   1.66867
   A87        1.51955   0.00023  -0.00112   0.00100  -0.00080   1.51875
   A88        1.64350   0.00010  -0.00138   0.00094  -0.00134   1.64216
   A89        1.51878  -0.00006   0.00154   0.00059   0.00152   1.52030
   A90        2.96633  -0.00023  -0.00536  -0.00210  -0.00577   2.96055
    D1       -3.13734  -0.00004   0.00151  -0.00523   0.00047  -3.13688
    D2        1.01697  -0.00001  -0.00108  -0.00451  -0.00198   1.01499
    D3       -1.01371  -0.00004  -0.00109  -0.00537  -0.00215  -1.01586
    D4        1.07010   0.00001   0.00028  -0.00478  -0.00069   1.06941
    D5       -1.05877   0.00004  -0.00231  -0.00407  -0.00314  -1.06191
    D6       -3.08945   0.00001  -0.00232  -0.00492  -0.00331  -3.09277
    D7       -1.06100   0.00000   0.00040  -0.00513  -0.00062  -1.06162
    D8        3.09331   0.00003  -0.00219  -0.00442  -0.00307   3.09025
    D9        1.06263   0.00000  -0.00220  -0.00527  -0.00324   1.05939
   D10       -0.05300   0.00007   0.03645   0.00960   0.03839  -0.01461
   D11        3.07543   0.00013   0.03186   0.01135   0.03413   3.10956
   D12        2.07481  -0.00004   0.03863   0.00894   0.04043   2.11524
   D13       -1.07995   0.00002   0.03403   0.01069   0.03617  -1.04377
   D14       -2.17609  -0.00003   0.03860   0.00933   0.04047  -2.13562
   D15        0.95234   0.00003   0.03400   0.01107   0.03621   0.98855
   D16        3.12956   0.00008  -0.00261  -0.00094  -0.00278   3.12677
   D17       -0.00077   0.00001  -0.00680   0.00028  -0.00671  -0.00749
   D18       -0.00094   0.00003   0.00127  -0.00241   0.00081  -0.00013
   D19       -3.13127  -0.00005  -0.00292  -0.00119  -0.00312  -3.13439
   D20       -3.12631  -0.00002   0.00154   0.00362   0.00225  -3.12406
   D21        0.02600  -0.00007   0.00163  -0.00131   0.00138   0.02738
   D22        0.00485   0.00003  -0.00210   0.00501  -0.00112   0.00373
   D23       -3.12602  -0.00002  -0.00201   0.00007  -0.00199  -3.12801
   D24       -0.00331  -0.00007   0.00001  -0.00101  -0.00022  -0.00353
   D25       -2.99000  -0.00035  -0.01214  -0.01157  -0.01431  -3.00432
   D26        3.12777  -0.00001   0.00392  -0.00216   0.00345   3.13121
   D27        0.14107  -0.00028  -0.00823  -0.01271  -0.01064   0.13043
   D28       -0.00715  -0.00008   0.00220  -0.00586   0.00103  -0.00612
   D29        3.13919  -0.00010   0.00037  -0.00500  -0.00059   3.13859
   D30        3.12376  -0.00003   0.00211  -0.00096   0.00190   3.12566
   D31       -0.01309  -0.00005   0.00028  -0.00010   0.00028  -0.01281
   D32        0.00634   0.00009  -0.00134   0.00418  -0.00049   0.00584
   D33        2.94007   0.00016   0.01331   0.01667   0.01677   2.95684
   D34       -3.14013   0.00011   0.00054   0.00330   0.00118  -3.13895
   D35       -0.20639   0.00018   0.01520   0.01579   0.01844  -0.18796
   D36        0.29897   0.00008  -0.01519  -0.00555  -0.01628   0.28269
   D37        2.30017   0.00022  -0.01126  -0.00610  -0.01248   2.28769
   D38       -1.01154  -0.00003  -0.01636  -0.00849  -0.01801  -1.02956
   D39       -2.62359  -0.00005  -0.03104  -0.01905  -0.03486  -2.65844
   D40       -0.62239   0.00009  -0.02710  -0.01960  -0.03106  -0.65345
   D41        2.34908  -0.00016  -0.03221  -0.02199  -0.03659   2.31249
   D42       -1.06184  -0.00001  -0.00352   0.00332  -0.00285  -1.06469
   D43        1.06556   0.00001  -0.00515   0.00381  -0.00437   1.06119
   D44        3.09727  -0.00002  -0.00510   0.00339  -0.00442   3.09285
   D45       -3.13785  -0.00001  -0.00238   0.00341  -0.00170  -3.13955
   D46       -1.01045   0.00001  -0.00401   0.00390  -0.00322  -1.01367
   D47        1.02126  -0.00002  -0.00396   0.00348  -0.00327   1.01799
   D48        1.06922   0.00004  -0.00437   0.00461  -0.00345   1.06576
   D49       -3.08656   0.00005  -0.00600   0.00510  -0.00498  -3.09154
   D50       -1.05485   0.00002  -0.00595   0.00468  -0.00503  -1.05988
   D51       -0.04339   0.00012   0.01387   0.02041   0.01795  -0.02544
   D52        3.10289   0.00008   0.01179   0.02150   0.01608   3.11897
   D53       -2.16922   0.00001   0.01626   0.01911   0.02008  -2.14914
   D54        0.97706  -0.00003   0.01418   0.02020   0.01822   0.99527
   D55        2.07938   0.00014   0.01475   0.02094   0.01894   2.09832
   D56       -1.05753   0.00010   0.01267   0.02203   0.01708  -1.04045
   D57       -3.14122   0.00004   0.00001  -0.00268  -0.00053   3.14144
   D58       -0.00839  -0.00007  -0.00788  -0.00223  -0.00833  -0.01672
   D59       -0.00357   0.00007   0.00176  -0.00359   0.00104  -0.00253
   D60        3.12926  -0.00004  -0.00613  -0.00314  -0.00676   3.12250
   D61        3.13727   0.00000   0.00075   0.00231   0.00121   3.13849
   D62       -0.01421  -0.00001   0.00431  -0.00052   0.00420  -0.01001
   D63       -0.00060  -0.00003  -0.00091   0.00318  -0.00027  -0.00087
   D64        3.13110  -0.00004   0.00265   0.00035   0.00272   3.13382
   D65        0.00652  -0.00009  -0.00201   0.00277  -0.00146   0.00507
   D66        3.08982  -0.00013  -0.00425  -0.00214  -0.00469   3.08513
   D67       -3.12687   0.00002   0.00536   0.00236   0.00584  -3.12103
   D68       -0.04357  -0.00003   0.00313  -0.00255   0.00261  -0.04097
   D69        0.00474  -0.00002  -0.00032  -0.00157  -0.00064   0.00410
   D70       -3.13548  -0.00005   0.00408  -0.00418   0.00323  -3.13225
   D71       -3.12700  -0.00002  -0.00386   0.00125  -0.00361  -3.13061
   D72        0.01596  -0.00005   0.00054  -0.00136   0.00026   0.01623
   D73       -0.00679   0.00006   0.00141  -0.00071   0.00126  -0.00553
   D74       -3.06608   0.00007   0.00433   0.00586   0.00548  -3.06060
   D75        3.13339   0.00010  -0.00310   0.00197  -0.00271   3.13068
   D76        0.07410   0.00010  -0.00018   0.00854   0.00151   0.07561
   D77       -0.16503  -0.00014  -0.00424  -0.01294  -0.00683  -0.17185
   D78       -2.17034  -0.00020  -0.00893  -0.01185  -0.01133  -2.18167
   D79        1.14564   0.00003  -0.00359  -0.00992  -0.00554   1.14010
   D80        2.89091  -0.00015  -0.00737  -0.01983  -0.01134   2.87956
   D81        0.88560  -0.00022  -0.01207  -0.01875  -0.01585   0.86975
   D82       -2.08161   0.00002  -0.00672  -0.01681  -0.01006  -2.09167
   D83       -1.06125   0.00001  -0.00059   0.00180  -0.00023  -1.06148
   D84        3.09112   0.00000  -0.00085   0.00266  -0.00031   3.09081
   D85        1.06778   0.00001  -0.00087   0.00252  -0.00036   1.06742
   D86        1.06468   0.00000  -0.00032   0.00159  -0.00001   1.06467
   D87       -1.06613   0.00000  -0.00057   0.00244  -0.00009  -1.06622
   D88       -3.08947   0.00001  -0.00060   0.00231  -0.00014  -3.08961
   D89        3.14139   0.00000  -0.00044   0.00154  -0.00013   3.14125
   D90        1.01058   0.00000  -0.00069   0.00239  -0.00022   1.01036
   D91       -1.01276   0.00001  -0.00072   0.00226  -0.00027  -1.01303
   D92       -0.12036  -0.00006  -0.00627  -0.00947  -0.00817  -0.12853
   D93        3.02490  -0.00002  -0.00673  -0.00295  -0.00732   3.01758
   D94        2.01333  -0.00006  -0.00604  -0.01040  -0.00812   2.00521
   D95       -1.12460  -0.00002  -0.00649  -0.00387  -0.00727  -1.13187
   D96       -2.25259  -0.00007  -0.00582  -0.01023  -0.00787  -2.26046
   D97        0.89267  -0.00003  -0.00628  -0.00370  -0.00702   0.88565
   D98       -3.13528  -0.00011   0.00171  -0.00385   0.00094  -3.13433
   D99        0.00797  -0.00002  -0.00025   0.00105  -0.00004   0.00793
   D100       0.00311  -0.00015   0.00211  -0.00957   0.00020   0.00331
   D101      -3.13683  -0.00006   0.00015  -0.00466  -0.00078  -3.13761
   D102       3.13669   0.00010  -0.00186   0.00468  -0.00093   3.13576
   D103      -0.01163   0.00003  -0.00090  -0.00002  -0.00091  -0.01253
   D104      -0.00213   0.00013  -0.00221   0.00962  -0.00028  -0.00241
   D105       3.13274   0.00006  -0.00125   0.00492  -0.00026   3.13248
   D106      -0.00303   0.00012  -0.00130   0.00626  -0.00005  -0.00308
   D107      -3.10669   0.00010  -0.00338   0.00219  -0.00292  -3.10962
   D108       3.13704   0.00003   0.00052   0.00172   0.00086   3.13790
   D109       0.03337   0.00001  -0.00156  -0.00235  -0.00202   0.03135
   D110       0.00031  -0.00006   0.00147  -0.00606   0.00026   0.00057
   D111       3.12770  -0.00003   0.00137  -0.00234   0.00090   3.12861
   D112      -3.13454   0.00001   0.00051  -0.00135   0.00024  -3.13430
   D113      -0.00714   0.00004   0.00040   0.00237   0.00088  -0.00627
   D114       0.00164  -0.00004  -0.00011  -0.00010  -0.00013   0.00151
   D115       3.10794  -0.00003   0.00169   0.00360   0.00243   3.11037
   D116      -3.12537  -0.00007   0.00000  -0.00391  -0.00078  -3.12615
   D117      -0.01907  -0.00006   0.00180  -0.00021   0.00178  -0.01730
   D118      -1.59496  -0.00034   0.00631  -0.00363   0.00553  -1.58943
   D119       1.18707   0.00006   0.00713  -0.00230   0.00670   1.19377
   D120       2.87043   0.00010   0.00284   0.00493   0.00386   2.87429
   D121       1.58989  -0.00036   0.00401  -0.00823   0.00231   1.59220
   D122      -1.91126   0.00004   0.00483  -0.00689   0.00348  -1.90778
   D123      -0.22790   0.00008   0.00054   0.00033   0.00064  -0.22726
   D124      -0.52217   0.00071   0.02298   0.02884   0.02882  -0.49335
   D125       3.00237   0.00032   0.02291   0.02759   0.02846   3.03083
   D126       1.30811   0.00025   0.02710   0.02021   0.03120   1.33930
   D127       3.05994   0.00028  -0.00547  -0.00044  -0.00560   3.05435
   D128       0.30130  -0.00012  -0.00554  -0.00169  -0.00595   0.29534
   D129      -1.39296  -0.00019  -0.00135  -0.00907  -0.00322  -1.39618
         Item               Value     Threshold  Converged?
 Maximum Force            0.001037     0.000450     NO 
 RMS     Force            0.000197     0.000300     YES
 Maximum Displacement     0.067380     0.001800     NO 
 RMS     Displacement     0.014253     0.001200     NO 
 Predicted change in Energy=-5.026273D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384218   -2.648136    3.075851
      2          6           0       -2.529257   -3.714135    2.350069
      3          6           0       -1.630684   -3.104838    1.308029
      4          6           0       -1.486357   -1.786620    0.921091
      5          7           0       -0.713364   -3.811692    0.512345
      6          6           0       -0.049896   -2.942157   -0.309104
      7          7           0       -0.503675   -1.695532   -0.086387
      8          6           0       -2.046015    4.208497    2.700645
      9          6           0       -1.034021    4.869995    1.732581
     10          6           0       -0.444981    3.870566    0.774410
     11          6           0       -0.658615    2.509489    0.672229
     12          7           0        0.480842    4.161694   -0.240721
     13          6           0        0.802123    3.014229   -0.915852
     14          7           0        0.117680    1.987562   -0.383387
     15          6           0        5.226609    0.279541    2.435483
     16          6           0        5.315710   -0.293969    1.006253
     17          6           0        4.002243   -0.299619    0.268091
     18          6           0        2.698956   -0.014086    0.653367
     19          7           0        3.908816   -0.645458   -1.089109
     20          6           0        2.607465   -0.572650   -1.494775
     21          7           0        1.848138   -0.190396   -0.449025
     22          1           0       -4.017654   -3.131233    3.826163
     23          1           0       -4.044565   -2.118650    2.377531
     24          1           0       -2.754033   -1.916901    3.597606
     25          1           0       -3.188315   -4.459922    1.882413
     26          1           0       -1.918898   -4.256533    3.086850
     27          1           0       -2.008508   -0.924178    1.298513
     28          1           0       -0.569543   -4.816415    0.535164
     29          1           0        0.709494   -3.232217   -1.016554
     30          1           0       -2.890685    3.762864    2.156591
     31          1           0       -2.454612    4.963303    3.379593
     32          1           0       -1.566150    3.433988    3.314603
     33          1           0       -1.534252    5.674297    1.170329
     34          1           0       -0.228854    5.348555    2.312046
     35          1           0       -1.293139    1.891486    1.284572
     36          1           0        0.852067    5.083353   -0.448565
     37          1           0        1.498977    2.963774   -1.736636
     38          1           0        4.890422    1.323546    2.430407
     39          1           0        4.544895   -0.306426    3.064296
     40          1           0        6.213880    0.250996    2.906779
     41          1           0        5.704848   -1.321800    1.051346
     42          1           0        6.047234    0.288629    0.427368
     43          1           0        2.335957    0.295876    1.618618
     44          1           0        4.692642   -0.904183   -1.679610
     45          1           0        2.266897   -0.778461   -2.497134
     46          8           0       -1.880519    0.364780   -1.025614
     47          1           0       -2.436986   -0.381038   -1.322880
     48          1           0       -2.220270    1.239537   -1.297815
     49         28           0       -0.017962    0.089417   -0.562587
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547279   0.000000
     3  C    2.531531   1.504833   0.000000
     4  C    2.997844   2.616282   1.381395   0.000000
     5  N    3.880578   2.585385   1.405074   2.205791   0.000000
     6  C    4.760469   3.716771   2.267262   2.216319   1.367867
     7  N    4.382320   3.756869   2.280503   1.410310   2.209205
     8  C    6.996069   7.945094   7.456323   6.278650   8.419504
     9  C    7.990625   8.735234   8.008385   6.721135   8.772885
    10  C    7.511938   8.022131   7.095555   5.754105   7.691411
    11  C    6.309310   6.711776   5.733221   4.382195   6.323440
    12  N    8.503653   8.820520   7.723967   6.371979   8.097415
    13  C    8.094536   8.187503   6.950337   5.626691   7.136501
    14  N    6.761605   6.854736   5.643598   4.303376   5.926577
    15  C    9.117439   8.724116   7.729660   7.185146   7.464579
    16  C    9.247382   8.662961   7.499630   6.964437   6.997718
    17  C    8.243715   7.658593   6.378134   5.723837   5.884834
    18  C    7.057737   6.625962   5.359768   4.553065   5.107410
    19  N    8.634000   7.917923   6.517736   5.869502   5.827027
    20  C    7.816554   7.144065   5.677112   4.906069   5.054486
    21  N    6.770730   6.277997   4.866561   3.942589   4.538647
    22  H    1.094346   2.175765   3.469772   4.081040   4.728927
    23  H    1.097299   2.200565   2.818373   2.962412   4.176388
    24  H    1.097299   2.199300   2.813409   2.964407   4.156128
    25  H    2.178357   1.099662   2.142984   3.311698   2.902183
    26  H    2.175827   1.099809   2.138615   3.313318   2.877373
    27  H    2.832585   3.026683   2.213170   1.076520   3.260859
    28  H    4.367941   2.889529   2.157043   3.188910   1.015221
    29  H    5.817852   4.696371   3.300961   3.265882   2.167452
    30  H    6.495347   7.488229   7.033704   5.856224   8.050973
    31  H    7.674010   8.738617   8.370492   7.248669   9.394339
    32  H    6.352527   7.276920   6.840084   5.743693   7.815355
    33  H    8.735919   9.514436   8.780745   7.465232   9.544150
    34  H    8.630573   9.350169   8.627459   7.377452   9.347931
    35  H    5.309374   5.838344   5.007768   3.701069   5.784351
    36  H    9.494395   9.831658   8.734767   7.385168   9.082717
    37  H    8.859974   8.804674   7.476150   6.208218   7.473909
    38  H    9.201114   8.968629   7.962106   7.253583   7.839136
    39  H    8.267682   7.884556   7.003811   6.569650   6.815324
    40  H   10.027813   9.616373   8.680715   8.209049   8.380064
    41  H    9.405791   8.672395   7.553486   7.207389   6.905327
    42  H   10.226990   9.657903   8.440475   7.829778   7.907310
    43  H    6.596296   6.347087   5.234077   4.408335   5.233958
    44  H    9.533700   8.734412   7.331665   6.761832   6.517912
    45  H    8.154075   7.424059   5.923043   5.175671   5.209550
    46  O    5.306673   5.334195   4.188861   2.928061   4.601139
    47  H    5.038433   4.960706   3.871808   2.813319   4.255386
    48  H    5.966383   6.159659   5.100160   3.823584   5.573362
    49  Ni   5.662517   5.408991   4.037740   2.806600   4.105815
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.345211   0.000000
     8  C    8.010925   6.708496   0.000000
     9  C    8.134292   6.833452   1.548825   0.000000
    10  C    6.909651   5.632571   2.527427   1.504633   0.000000
    11  C    5.572611   4.275710   2.987638   2.614817   1.381525
    12  N    7.123977   5.941396   3.877993   2.586585   1.404420
    13  C    6.047529   4.957314   4.755756   3.718803   2.268385
    14  N    4.933125   3.746928   4.373257   3.756615   2.280961
    15  C    6.764140   6.564823   8.270312   7.794987   6.915313
    16  C    6.126401   6.084692   8.794211   8.216639   7.112149
    17  C    4.871959   4.730489   7.926024   7.364347   6.117565
    18  C    4.129908   3.692065   6.673552   6.241319   4.998951
    19  N    4.642697   4.645232   8.566395   7.925516   6.543907
    20  C    3.752592   3.594942   7.881357   7.300591   5.848828
    21  N    3.345788   2.815664   6.665966   6.218827   4.821473
    22  H    5.734046   5.451361   7.682824   8.792315   8.432222
    23  H    4.884010   4.334493   6.643146   7.636786   7.169219
    24  H    4.860648   4.322607   6.231078   7.245601   6.840828
    25  H    4.117770   4.327276   8.781562   9.576575   8.840281
    26  H    4.093075   4.316367   8.474789   9.268796   8.577269
    27  H    3.239265   2.185740   5.320877   5.891560   5.070391
    28  H    2.120299   3.182857   9.397782   9.771187   8.691167
    29  H    1.077633   2.167577   8.762112   8.731748   7.415516
    30  H    7.688110   6.365756   1.099113   2.202890   2.811315
    31  H    9.049058   7.756240   1.094374   2.177024   3.466940
    32  H    7.489025   6.245603   1.098671   2.201833   2.810729
    33  H    8.867656   7.546907   2.179986   1.101481   2.143994
    34  H    8.697032   7.446286   2.180095   1.101405   2.143709
    35  H    5.239233   3.920393   2.817911   3.023140   2.212780
    36  H    8.077239   6.922607   4.368268   2.891409   2.156120
    37  H    6.270316   5.333204   5.814272   4.699492   3.302513
    38  H    7.078691   6.674231   7.517321   6.939977   6.139720
    39  H    6.280048   6.111013   7.997304   7.726131   6.898529
    40  H    7.731301   7.607467   9.161341   8.674443   7.873291
    41  H    6.131351   6.322964   9.663346   9.176860   8.053431
    42  H    6.939406   6.864055   9.275443   8.534441   7.422909
    43  H    4.460186   3.864745   5.973362   5.682632   4.607028
    44  H    5.340719   5.492385   9.525524   8.819232   7.430720
    45  H    3.851829   3.785339   8.395705   7.790483   6.298471
    46  O    3.847128   2.650043   5.355983   5.349876   4.194209
    47  H    3.644897   2.644712   6.115999   6.235183   5.142261
    48  H    4.814004   3.609555   4.983248   4.875522   3.790524
    49  Ni   3.042320   1.910164   5.632806   5.399454   4.033236
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204909   0.000000
    13  C    2.215969   1.369562   0.000000
    14  N    1.410449   2.208867   1.343885   0.000000
    15  C    6.535870   6.689954   6.187571   6.079846   0.000000
    16  C    6.607836   6.692071   5.917020   5.844313   1.542579
    17  C    5.456923   5.706353   4.756477   4.554718   2.555795
    18  C    4.200246   4.812126   3.902705   3.427016   3.106635
    19  N    5.823867   5.964854   4.803630   4.669428   3.874913
    20  C    4.986257   5.339399   4.057105   3.740173   4.799279
    21  N    3.851025   4.566571   3.403188   2.782498   4.467135
    22  H    7.283418   9.484872   9.136939   7.811744   9.951068
    23  H    5.982673   8.171736   7.789942   6.465904   9.576499
    24  H    5.704519   7.883305   7.571895   6.272151   8.358561
    25  H    7.512430   9.607428   8.922825   7.591672   9.673641
    26  H    7.293680   9.364723   8.734390   7.428251   8.488729
    27  H    3.742260   5.867895   5.321100   3.978403   7.422167
    28  H    7.327727   9.072582   8.081207   6.900008   7.948293
    29  H    6.139290   7.438018   6.247944   5.291241   6.682315
    30  H    2.959124   4.156124   4.861810   4.318963   8.837521
    31  H    4.071441   4.729286   5.732021   5.443504   9.046001
    32  H    2.942866   4.166541   4.866381   4.313068   7.540887
    33  H    3.321274   2.887843   4.109351   4.328387   8.741467
    34  H    3.306659   2.903262   4.114769   4.322236   7.447967
    35  H    1.076807   3.259965   3.239219   2.186716   6.813962
    36  H    3.187964   1.015117   2.121822   3.182373   7.108514
    37  H    3.265609   2.170108   1.077885   2.166161   6.205395
    38  H    5.940493   5.885100   5.547075   5.580091   1.096811
    39  H    6.381839   6.885039   6.393486   6.062106   1.097039
    40  H    7.571340   7.620239   7.178793   7.141745   1.094367
    41  H    7.437484   7.682993   6.834305   6.650322   2.169986
    42  H    7.068281   6.814081   6.061710   6.221199   2.169340
    43  H    3.842290   4.673664   4.020649   3.433741   3.003899
    44  H    6.769065   6.743350   5.574353   5.565308   4.315126
    45  H    5.423477   5.717213   4.362398   4.091204   5.848930
    46  O    2.995913   4.539674   3.772028   2.653050   7.905550
    47  H    3.936776   5.506469   4.710132   3.608217   8.561095
    48  H    2.816490   4.117336   3.525661   2.619490   8.385411
    49  Ni   2.791407   4.115318   3.058081   1.911404   6.044013
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506688   0.000000
    18  C    2.655233   1.388713   0.000000
    19  N    2.548222   1.403683   2.213282   0.000000
    20  C    3.696945   2.264432   2.221459   1.365058   0.000000
    21  N    3.761997   2.272962   1.403654   2.205263   1.347697
    22  H   10.154489   9.219363   8.055811   9.652352   8.874172
    23  H    9.634553   8.515264   7.271658   8.800236   7.850756
    24  H    8.629587   7.703801   6.482619   8.244722   7.515652
    25  H    9.510061   8.462758   7.479035   8.587744   7.752892
    26  H    8.507077   7.659144   6.726424   8.027500   7.419586
    27  H    7.357089   6.130332   4.837841   6.386952   5.406777
    28  H    7.437113   6.432263   5.810286   6.331734   5.676582
    29  H    5.826000   4.592672   4.135573   4.114881   3.302164
    30  H    9.226380   8.220867   6.911520   8.729323   7.896759
    31  H    9.677270   8.892175   7.665897   9.587530   8.945997
    32  H    8.160033   7.363970   6.096107   8.124643   7.523452
    33  H    9.086754   8.194784   7.109501   8.641259   7.954932
    34  H    8.017815   7.347231   6.330972   8.038431   7.589286
    35  H    6.966388   5.820245   4.468383   6.255461   5.386227
    36  H    7.138361   6.278025   5.532553   6.524821   6.013846
    37  H    5.718722   4.575479   4.002463   4.387844   3.713965
    38  H    2.196688   2.845898   3.122443   4.150605   4.920824
    39  H    2.197692   2.848381   3.050497   4.215484   4.960811
    40  H    2.171565   3.486716   4.183638   4.699369   5.749635
    41  H    1.099954   2.134761   3.302104   2.874842   4.078940
    42  H    1.099843   2.133868   3.369522   2.782994   4.033417
    43  H    3.098683   2.225993   1.076826   3.269829   3.243651
    44  H    2.823904   2.153064   3.195283   1.014895   2.119444
    45  H    4.669445   3.299574   3.270566   2.167054   1.078456
    46  O    7.506540   6.059867   4.892250   5.877160   4.608783
    47  H    8.095477   6.633362   5.515262   6.355610   5.051015
    48  H    8.028160   6.598540   5.438517   6.415798   5.160410
    49  Ni   5.572818   4.123521   2.978406   4.029498   2.863594
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.831556   0.000000
    23  H    6.814069   1.767649   0.000000
    24  H    6.366791   1.767364   1.787389   0.000000
    25  H    7.002165   2.496274   2.541626   3.097974   0.000000
    26  H    6.574683   2.493524   3.097118   2.536178   1.761662
    27  H    4.297214   3.911109   2.595490   2.612879   3.772846
    28  H    5.311673   5.055688   4.769489   4.749498   2.966501
    29  H    3.297161   6.768163   5.946505   5.917478   5.010407
    30  H    6.698801   7.182346   5.997704   5.861308   8.232737
    31  H    7.728686   8.256152   7.327082   6.890167   9.569589
    32  H    6.241668   7.026641   6.152432   5.488458   8.185133
    33  H    6.961142   9.526704   8.275810   8.062620  10.292977
    34  H    6.528200   9.410333   8.385886   7.798465  10.254229
    35  H    4.148158   6.253828   4.984585   4.689153   6.655034
    36  H    5.366991  10.462643   9.156018   8.853193  10.622252
    37  H    3.424710   9.926079   8.572529   8.388279   9.496287
    38  H    4.454059  10.057186   9.575254   8.384542   9.950617
    39  H    4.430506   9.048603   8.805375   7.493491   8.857252
    40  H    5.524125  10.815222  10.541870   9.252054  10.566141
    41  H    4.290152  10.271354   9.871413   8.853828   9.467145
    42  H    4.316242  11.160163  10.556635   9.611300  10.486241
    43  H    2.179352   7.548953   6.864178   5.892434   7.294160
    44  H    3.180414  10.542416   9.709485   9.183005   9.350976
    45  H    2.171619   9.220369   8.086595   7.978199   7.905246
    46  O    3.813601   6.350526   4.736234   5.229078   5.783139
    47  H    4.377472   6.047704   4.392795   5.164357   5.241726
    48  H    4.395122   6.970607   5.302229   5.849201   6.598090
    49  Ni   1.890376   6.755091   5.452833   5.368297   6.060169
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.782958   0.000000
    28  H    2.940294   4.219340   0.000000
    29  H    4.979518   4.251366   2.559971   0.000000
    30  H    8.131450   4.845915   9.034420   8.483000   0.000000
    31  H    9.240026   6.260378  10.357951   9.823656   1.768318
    32  H    7.701975   4.822230   8.762857   8.268964   1.789844
    33  H   10.121383   6.616738  10.554106   9.441549   2.542873
    34  H    9.783369   6.598606  10.324728   9.251471   3.102246
    35  H    6.437229   2.905152   6.788309   5.963057   2.610484
    36  H   10.363922   6.879360  10.049583   8.336165   4.747496
    37  H    9.331705   6.052334   8.364878   6.287456   5.921561
    38  H    8.828082   7.343615   8.432217   7.079312   8.159097
    39  H    7.575255   6.815182   7.272826   6.318535   8.524722
    40  H    9.300125   8.460215   8.793068   7.604182   9.787191
    41  H    8.418875   7.727553   7.200470   5.734062  10.047814
    42  H    9.549378   8.192972   8.357921   6.555359   9.744071
    43  H    6.401869   4.523867   5.979241   4.694353   6.295014
    44  H    8.813050   7.333146   6.921082   4.660992   9.695597
    45  H    7.797355   5.719027   5.791831   3.261677   8.299485
    46  O    6.186305   2.660706   5.567716   4.432452   4.763805
    47  H    5.893522   2.711143   5.158705   4.257158   5.429962
    48  H    7.037251   3.386358   6.539057   5.353430   4.330075
    49  Ni   5.984918   2.907464   5.057320   3.430529   5.398211
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769857   0.000000
    33  H    2.496682   3.101276   0.000000
    34  H    2.498415   2.541466   1.764565   0.000000
    35  H    3.895407   2.564151   3.792209   3.760284   0.000000
    36  H    5.059973   4.767558   2.943560   2.976524   4.218257
    37  H    6.767923   5.927151   4.999785   5.006436   4.251283
    38  H    8.252170   6.850043   7.860869   6.513194   6.314422
    39  H    8.767130   7.169256   8.735685   7.438640   6.486978
    40  H    9.877862   8.415856   9.615665   8.236968   7.853541
    41  H   10.559359   8.978155  10.067974   9.016198   7.703988
    42  H   10.141480   8.728862   9.329327   8.279140   7.562079
    43  H    6.916319   5.286828   6.641302   5.708648   3.978429
    44  H   10.540691   9.106831   9.495933   8.902312   7.240974
    45  H    9.476098   8.137154   8.338892   8.179078   5.839844
    46  O    6.393892   5.325068   5.756131   6.221414   2.830690
    47  H    7.118676   6.067868   6.610454   7.135599   3.643015
    48  H    5.983268   5.149551   5.121470   5.820727   2.820165
    49  Ni   6.725535   5.349359   6.040946   5.997210   2.878459
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563247   0.000000
    38  H    6.223580   5.617517   0.000000
    39  H    7.418011   6.559022   1.782697   0.000000
    40  H    7.959840   7.151977   1.768852   1.766647   0.000000
    41  H    8.174669   6.620298   3.092402   2.535437   2.485041
    42  H    7.123652   5.703154   2.534055   3.092652   2.485289
    43  H    5.421726   4.367601   2.870609   2.707796   4.086522
    44  H    7.219147   5.016357   4.679116   4.783699   4.968256
    45  H    6.368615   3.895175   5.965063   6.028399   6.770579
    46  O    5.483151   4.322188   7.662176   7.646164   8.999775
    47  H    6.437536   5.181772   8.407359   8.246184   9.650232
    48  H    4.993536   4.122906   8.029236   8.196674   9.475796
    49  Ni   5.070439   3.455636   5.879908   5.842143   7.134316
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760698   0.000000
    43  H    3.779961   3.897783   0.000000
    44  H    2.942292   2.774360   4.227577   0.000000
    45  H    4.970557   4.897177   4.254220   2.562887   0.000000
    46  O    8.043389   8.060163   4.977487   6.726397   4.546805
    47  H    8.532963   8.688718   5.647266   7.157691   4.864498
    48  H    8.653699   8.498948   5.491382   7.247734   5.064124
    49  Ni   6.111209   6.148683   3.215776   4.942142   3.117093
                   46         47         48         49
    46  O    0.000000
    47  H    0.976866   0.000000
    48  H    0.977100   1.635194   0.000000
    49  Ni   1.938901   2.578963   2.591042   0.000000
 Stoichiometry    C15H26N6NiO(2+)
 Framework group  C1[X(C15H26N6NiO)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.638524    2.009571    1.832626
      2          6           0       -5.007446    0.614601    1.274033
      3          6           0       -3.905369    0.033936    0.429772
      4          6           0       -2.674721    0.561866    0.090587
      5          7           0       -3.930842   -1.230727   -0.181955
      6          6           0       -2.757397   -1.442174   -0.852312
      7          7           0       -1.969319   -0.361484   -0.708668
      8          6           0        1.889431    4.525281    1.788029
      9          6           0        3.086935    3.890254    1.038639
     10          6           0        2.660198    2.715012    0.201608
     11          6           0        1.411343    2.144845    0.047070
     12          7           0        3.505271    1.945052   -0.614118
     13          6           0        2.781463    0.956542   -1.226204
     14          7           0        1.496594    1.055670   -0.845004
     15          6           0        2.428418   -3.654213    2.885040
     16          6           0        2.150449   -4.260135    1.493946
     17          6           0        1.537268   -3.290309    0.517444
     18          6           0        1.050132   -1.996433    0.648239
     19          7           0        1.347353   -3.611362   -0.835768
     20          6           0        0.769751   -2.557321   -1.482881
     21          7           0        0.576718   -1.558790   -0.598594
     22          1           0       -5.462357    2.392584    2.442701
     23          1           0       -4.461472    2.731855    1.025766
     24          1           0       -3.748534    1.961906    2.472713
     25          1           0       -5.930902    0.686856    0.681356
     26          1           0       -5.225942   -0.067163    2.108920
     27          1           0       -2.263796    1.517071    0.369189
     28          1           0       -4.705141   -1.886105   -0.141756
     29          1           0       -2.524184   -2.338213   -1.403690
     30          1           0        1.130039    4.900640    1.087686
     31          1           0        2.235752    5.375806    2.383280
     32          1           0        1.420231    3.807721    2.475079
     33          1           0        3.564807    4.648801    0.398714
     34          1           0        3.849394    3.570872    1.766474
     35          1           0        0.488497    2.434664    0.520223
     36          1           0        4.500836    2.099965   -0.737872
     37          1           0        3.196479    0.223292   -1.898470
     38          1           0        3.132749   -2.815528    2.825724
     39          1           0        1.505954   -3.305494    3.365612
     40          1           0        2.870948   -4.413895    3.536722
     41          1           0        1.483146   -5.127744    1.602851
     42          1           0        3.090707   -4.644121    1.071896
     43          1           0        1.013422   -1.377812    1.528872
     44          1           0        1.606839   -4.492492   -1.267382
     45          1           0        0.528568   -2.542723   -2.533921
     46          8           0       -0.851068    1.739242   -1.874513
     47          1           0       -1.739560    1.753160   -2.280289
     48          1           0       -0.261655    2.448096   -2.198310
     49         28           0       -0.155653    0.120272   -1.065395
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2039046      0.1806770      0.1214851
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       91 beta electrons
       nuclear repulsion energy      2235.6573722590 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13279 LenP2D=   52521.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.43D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Ni_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.000496   -0.000335   -0.001611 Ang=   0.20 deg.
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 EnCoef did     6 forward-backward iterations
 SCF Done:  E(RB3LYP) =  -1159.76595989     A.U. after   14 cycles
            NFock= 14  Conv=0.73D-08     -V/T= 2.0636
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13279 LenP2D=   52521.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000167984   -0.000424893    0.000124494
      3        6           0.000424983   -0.000098421    0.000016154
      4        6          -0.000268881    0.000191147   -0.000212384
      5        7          -0.000287230   -0.000037294   -0.000031750
      6        6          -0.000516349    0.000435181    0.000283637
      7        7           0.001607230   -0.000941905   -0.000637622
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000401708    0.000789327    0.000269943
     10        6           0.000435569    0.000351878   -0.000162161
     11        6          -0.000326189   -0.000360208   -0.000084931
     12        7           0.000274983   -0.000387998   -0.000328155
     13        6           0.000554756    0.000208143    0.000492516
     14        7          -0.000437158    0.000196688    0.000247025
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000103616    0.000147071    0.000013508
     17        6          -0.000069953    0.000230815   -0.000197740
     18        6          -0.000010641   -0.000184595    0.000389567
     19        7           0.000028595   -0.000173431    0.000036341
     20        6           0.000228047    0.000047320    0.000092781
     21        7          -0.000618562   -0.000357240   -0.000391923
     22        1          -0.000092828    0.000045519   -0.000112542
     23        1           0.000008176   -0.000094659    0.000170897
     24        1          -0.000115652   -0.000123303   -0.000127399
     25        1           0.000067966    0.000232794    0.000022656
     26        1          -0.000149936    0.000026425   -0.000206065
     27        1           0.000303209   -0.000290620    0.000045673
     28        1          -0.000116874    0.000159232    0.000045472
     29        1          -0.000003653    0.000159913    0.000256436
     30        1           0.001049257    0.000543583    0.000605916
     31        1           0.000081847   -0.000197597    0.000122809
     32        1          -0.000600330    0.000891806   -0.000385152
     33        1           0.000715728   -0.001006973    0.000612704
     34        1          -0.000923532   -0.000650905   -0.000772786
     35        1          -0.000047576    0.000114243   -0.000150307
     36        1          -0.000063746   -0.000042017   -0.000087986
     37        1          -0.000307871    0.000000367   -0.000098636
     38        1          -0.000036062   -0.000014720   -0.000032022
     39        1           0.000003696   -0.000005524   -0.000005107
     40        1          -0.000011230   -0.000013497   -0.000000803
     41        1          -0.000048174    0.000027065    0.000043382
     42        1           0.000015984   -0.000061449   -0.000010539
     43        1          -0.000036679   -0.000064802   -0.000070362
     44        1          -0.000009179   -0.000035599   -0.000006909
     45        1          -0.000028712   -0.000062842    0.000059987
     46        8          -0.001378934    0.000279462   -0.001240862
     47        1          -0.000100489    0.000448612    0.000718552
     48        1           0.000548637   -0.000805914    0.000183603
     49       28           0.000432457    0.001433831    0.000721280
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001607230 RMS     0.000407658

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001373091 RMS     0.000248774
 Search for a local minimum.
 Step number  18 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   15   16   17   18
 DE= -5.18D-05 DEPred=-5.03D-05 R= 1.03D+00
 TightC=F SS=  1.41D+00  RLast= 1.43D-01 DXNew= 5.0454D+00 4.2807D-01
 Trust test= 1.03D+00 RLast= 1.43D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00159   0.00218   0.00230   0.00241   0.00251
     Eigenvalues ---    0.00720   0.00863   0.01057   0.01176   0.01321
     Eigenvalues ---    0.01388   0.01400   0.01455   0.01556   0.01788
     Eigenvalues ---    0.01815   0.01830   0.01854   0.01887   0.01946
     Eigenvalues ---    0.01982   0.02024   0.02129   0.02175   0.02203
     Eigenvalues ---    0.02221   0.02287   0.02296   0.02443   0.02632
     Eigenvalues ---    0.03309   0.03893   0.03923   0.04065   0.04242
     Eigenvalues ---    0.04619   0.05282   0.05300   0.05318   0.05373
     Eigenvalues ---    0.05388   0.05467   0.05576   0.05589   0.05618
     Eigenvalues ---    0.06166   0.08606   0.09312   0.09350   0.09602
     Eigenvalues ---    0.10842   0.11950   0.12221   0.12623   0.12934
     Eigenvalues ---    0.13018   0.14029   0.14210   0.15932   0.15966
     Eigenvalues ---    0.15998   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16004
     Eigenvalues ---    0.16007   0.16020   0.16041   0.16062   0.16102
     Eigenvalues ---    0.16129   0.16234   0.17146   0.21657   0.22240
     Eigenvalues ---    0.22489   0.22791   0.22825   0.23072   0.23291
     Eigenvalues ---    0.23760   0.24244   0.24733   0.24932   0.25158
     Eigenvalues ---    0.25259   0.27448   0.27740   0.28020   0.31743
     Eigenvalues ---    0.32143   0.32244   0.33709   0.33718   0.33766
     Eigenvalues ---    0.33835   0.33859   0.34007   0.34019   0.34023
     Eigenvalues ---    0.34079   0.34114   0.34174   0.34237   0.34264
     Eigenvalues ---    0.34387   0.35587   0.36086   0.36198   0.36282
     Eigenvalues ---    0.36334   0.36360   0.37738   0.39151   0.39442
     Eigenvalues ---    0.40641   0.42654   0.42863   0.42952   0.45367
     Eigenvalues ---    0.45423   0.45572   0.45593   0.45632   0.45982
     Eigenvalues ---    0.49486   0.49965   0.50108   0.53107   0.54194
     Eigenvalues ---    0.54401   0.54665   0.556921000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    18   17   16   15   14
 RFO step:  Lambda=-3.30701013D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    4.02335   -4.07971    0.76384    0.17545    0.11707
 Iteration  1 RMS(Cart)=  0.01786533 RMS(Int)=  0.00022512
 Iteration  2 RMS(Cart)=  0.00020861 RMS(Int)=  0.00018613
 Iteration  3 RMS(Cart)=  0.00000073 RMS(Int)=  0.00018613
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39524   0.00000   0.00000   0.00000   0.00000  -6.39524
    Y1       -5.00425  -0.00032   0.00000   0.00000   0.00000  -5.00425
    Z1        5.81252  -0.00009   0.00000   0.00000   0.00000   5.81252
    X8       -3.86641   0.00014   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95291   0.00086   0.00000   0.00000   0.00000   7.95291
    Z8        5.10348   0.00028   0.00000   0.00000   0.00000   5.10348
   X15        9.87686  -0.00010   0.00000   0.00000   0.00000   9.87686
   Y15        0.52826  -0.00002   0.00000   0.00000   0.00000   0.52826
   Z15        4.60240   0.00003   0.00000   0.00000   0.00000   4.60240
    R1        2.92393   0.00022  -0.00015   0.00101   0.00088   2.92481
    R2        2.06801  -0.00004   0.00005  -0.00005  -0.00009   2.06793
    R3        2.07359  -0.00016  -0.00033  -0.00019  -0.00054   2.07306
    R4        2.07359  -0.00021  -0.00054  -0.00007  -0.00052   2.07307
    R5        2.84372   0.00005  -0.00034   0.00029   0.00002   2.84375
    R6        2.07806  -0.00021  -0.00026  -0.00040  -0.00067   2.07739
    R7        2.07834  -0.00023  -0.00010  -0.00046  -0.00056   2.07778
    R8        2.61046  -0.00012  -0.00050   0.00010  -0.00031   2.61015
    R9        2.65520  -0.00046  -0.00050  -0.00019  -0.00064   2.65457
   R10        2.66510  -0.00003  -0.00031   0.00019  -0.00009   2.66501
   R11        2.03433  -0.00036  -0.00032  -0.00030  -0.00062   2.03371
   R12        2.58489   0.00005  -0.00043   0.00042  -0.00001   2.58488
   R13        1.91849  -0.00017  -0.00018  -0.00014  -0.00032   1.91817
   R14        2.54208  -0.00066  -0.00005  -0.00084  -0.00094   2.54114
   R15        2.03643  -0.00021  -0.00029  -0.00014  -0.00043   2.03600
   R16        3.60969   0.00009  -0.00177   0.00237   0.00068   3.61037
   R17        2.92685  -0.00037  -0.00087   0.00027  -0.00066   2.92619
   R18        2.07702  -0.00133  -0.00219  -0.00101  -0.00317   2.07385
   R19        2.06807  -0.00009  -0.00037   0.00016  -0.00021   2.06785
   R20        2.07619  -0.00111  -0.00220  -0.00060  -0.00280   2.07339
   R21        2.84334  -0.00013  -0.00077   0.00042  -0.00034   2.84300
   R22        2.08150  -0.00137  -0.00234  -0.00099  -0.00333   2.07817
   R23        2.08135  -0.00136  -0.00235  -0.00113  -0.00348   2.07787
   R24        2.61070  -0.00004  -0.00034   0.00019  -0.00011   2.61060
   R25        2.65397   0.00018   0.00092  -0.00017   0.00074   2.65471
   R26        2.66536  -0.00036  -0.00048  -0.00029  -0.00076   2.66460
   R27        2.03487  -0.00012  -0.00039   0.00005  -0.00033   2.03454
   R28        2.58810  -0.00057  -0.00083  -0.00040  -0.00125   2.58685
   R29        1.91829  -0.00004  -0.00008   0.00000  -0.00008   1.91821
   R30        2.53957  -0.00008   0.00010  -0.00010   0.00000   2.53957
   R31        2.03691  -0.00012  -0.00029  -0.00003  -0.00032   2.03659
   R32        3.61203  -0.00042  -0.00175  -0.00155  -0.00328   3.60875
   R33        2.91505  -0.00007  -0.00007  -0.00012  -0.00018   2.91487
   R34        2.07267   0.00000  -0.00003   0.00002  -0.00003   2.07264
   R35        2.07310   0.00000  -0.00017   0.00010  -0.00001   2.07310
   R36        2.06805  -0.00001   0.00016  -0.00013  -0.00001   2.06804
   R37        2.84723   0.00010  -0.00027   0.00030   0.00007   2.84730
   R38        2.07861  -0.00004  -0.00013   0.00002  -0.00011   2.07851
   R39        2.07840  -0.00002   0.00011  -0.00018  -0.00007   2.07833
   R40        2.62429   0.00011   0.00005   0.00001   0.00011   2.62440
   R41        2.65258  -0.00005  -0.00021   0.00000  -0.00021   2.65236
   R42        2.65252   0.00018   0.00011   0.00032   0.00048   2.65300
   R43        2.03491  -0.00007  -0.00010  -0.00006  -0.00016   2.03474
   R44        2.57959  -0.00006   0.00020  -0.00028  -0.00010   2.57949
   R45        1.91787   0.00001   0.00003  -0.00001   0.00002   1.91789
   R46        2.54678   0.00003  -0.00027   0.00010  -0.00017   2.54660
   R47        2.03799  -0.00003   0.00000  -0.00007  -0.00007   2.03792
   R48        3.57229  -0.00032  -0.00295  -0.00048  -0.00339   3.56890
   R49        1.84601  -0.00050  -0.00072  -0.00027  -0.00099   1.84502
   R50        1.84645  -0.00096   0.00005  -0.00109  -0.00104   1.84541
   R51        3.66399   0.00096   0.00388   0.00359   0.00747   3.67146
    A1        1.91485   0.00005  -0.00035   0.00059   0.00028   1.91513
    A2        1.94599   0.00008   0.00087  -0.00092  -0.00005   1.94594
    A3        1.94423  -0.00001  -0.00062   0.00121   0.00054   1.94477
    A4        1.87655  -0.00013  -0.00069  -0.00028  -0.00091   1.87564
    A5        1.87611   0.00003   0.00079  -0.00070   0.00009   1.87620
    A6        1.90356  -0.00002   0.00000   0.00006   0.00001   1.90357
    A7        1.95606   0.00000  -0.00095  -0.00010  -0.00084   1.95523
    A8        1.91300  -0.00006  -0.00041   0.00050  -0.00001   1.91299
    A9        1.90942   0.00007   0.00091  -0.00044   0.00046   1.90988
   A10        1.91557  -0.00005   0.00099  -0.00116  -0.00021   1.91537
   A11        1.90942   0.00003  -0.00085   0.00122   0.00033   1.90975
   A12        1.85775   0.00001   0.00034  -0.00002   0.00033   1.85809
   A13        2.26885   0.00004   0.00028  -0.00041   0.00006   2.26891
   A14        2.18742   0.00007  -0.00019   0.00066   0.00036   2.18778
   A15        1.82682  -0.00011  -0.00018  -0.00022  -0.00041   1.82641
   A16        1.91190   0.00014   0.00061  -0.00006   0.00047   1.91238
   A17        2.23397  -0.00012  -0.00028  -0.00046  -0.00063   2.23334
   A18        2.13729  -0.00003  -0.00048   0.00051   0.00014   2.13743
   A19        1.91447  -0.00004  -0.00015   0.00021   0.00010   1.91457
   A20        2.18662  -0.00008  -0.00024  -0.00034  -0.00060   2.18602
   A21        2.18206   0.00012   0.00042   0.00011   0.00051   2.18256
   A22        1.90293   0.00021   0.00050  -0.00018   0.00028   1.90320
   A23        2.17115  -0.00002   0.00041   0.00003   0.00047   2.17162
   A24        2.20910  -0.00019  -0.00091   0.00015  -0.00074   2.20837
   A25        1.86865  -0.00020  -0.00082   0.00028  -0.00044   1.86820
   A26        1.99942  -0.00048  -0.00471  -0.00169  -0.00581   1.99362
   A27        2.40226   0.00070   0.00623   0.00260   0.00895   2.41120
   A28        1.94541  -0.00012  -0.00091   0.00087  -0.00003   1.94538
   A29        1.91468   0.00016   0.00086  -0.00057   0.00031   1.91499
   A30        1.94441   0.00024   0.00009   0.00096   0.00106   1.94547
   A31        1.87529   0.00001  -0.00017  -0.00004  -0.00022   1.87506
   A32        1.90334  -0.00001   0.00076  -0.00020   0.00054   1.90388
   A33        1.87821  -0.00028  -0.00065  -0.00112  -0.00177   1.87644
   A34        1.94994   0.00068   0.00116   0.00160   0.00279   1.95273
   A35        1.91153  -0.00002   0.00006   0.00037   0.00045   1.91198
   A36        1.91176  -0.00021  -0.00049   0.00015  -0.00037   1.91138
   A37        1.91532  -0.00029  -0.00104   0.00006  -0.00095   1.91437
   A38        1.91501  -0.00027   0.00031  -0.00193  -0.00163   1.91338
   A39        1.85801   0.00009  -0.00010  -0.00035  -0.00045   1.85756
   A40        2.26655  -0.00028  -0.00019  -0.00078  -0.00090   2.26565
   A41        2.19036   0.00018   0.00046   0.00036   0.00077   2.19113
   A42        1.82627   0.00010  -0.00028   0.00041   0.00014   1.82641
   A43        1.91220  -0.00029   0.00023  -0.00076  -0.00053   1.91168
   A44        2.23253   0.00012  -0.00070   0.00003  -0.00059   2.23194
   A45        2.13833   0.00017   0.00020   0.00077   0.00105   2.13938
   A46        1.91482  -0.00006  -0.00012  -0.00006  -0.00015   1.91467
   A47        2.18619   0.00007  -0.00037   0.00039   0.00004   2.18623
   A48        2.18215  -0.00001   0.00043  -0.00033   0.00012   2.18227
   A49        1.90210  -0.00004   0.00015  -0.00027  -0.00008   1.90202
   A50        2.17275   0.00008   0.00024   0.00034   0.00059   2.17334
   A51        2.20832  -0.00004  -0.00050  -0.00003  -0.00050   2.20782
   A52        1.86937   0.00029  -0.00004   0.00064   0.00060   1.86996
   A53        1.98077   0.00009   0.00270   0.00060   0.00347   1.98424
   A54        2.43050  -0.00038  -0.00285  -0.00177  -0.00471   2.42579
   A55        1.94690  -0.00005  -0.00042   0.00002  -0.00038   1.94652
   A56        1.94806  -0.00001   0.00027  -0.00032  -0.00008   1.94798
   A57        1.91474   0.00001  -0.00006   0.00026   0.00021   1.91496
   A58        1.89716   0.00001   0.00014  -0.00014  -0.00002   1.89714
   A59        1.87899   0.00003   0.00018   0.00025   0.00047   1.87946
   A60        1.87530   0.00000  -0.00010  -0.00006  -0.00017   1.87513
   A61        1.98774   0.00005  -0.00076   0.00021  -0.00045   1.98729
   A62        1.90695  -0.00002  -0.00007  -0.00038  -0.00044   1.90651
   A63        1.90619  -0.00001   0.00037   0.00035   0.00065   1.90684
   A64        1.90180  -0.00002   0.00019  -0.00020  -0.00005   1.90175
   A65        1.90069  -0.00001   0.00028   0.00007   0.00032   1.90102
   A66        1.85589   0.00000   0.00005  -0.00006  -0.00001   1.85589
   A67        2.32052   0.00007  -0.00071   0.00030  -0.00032   2.32021
   A68        2.13252  -0.00013   0.00060  -0.00041   0.00011   2.13263
   A69        1.83013   0.00005   0.00010   0.00011   0.00021   1.83034
   A70        1.90196  -0.00006  -0.00010  -0.00019  -0.00029   1.90166
   A71        2.24495   0.00009   0.00037   0.00022   0.00060   2.24555
   A72        2.13628  -0.00003  -0.00029  -0.00003  -0.00031   2.13597
   A73        1.91521  -0.00002  -0.00009   0.00003  -0.00004   1.91517
   A74        2.18214   0.00002   0.00040  -0.00005   0.00034   2.18248
   A75        2.18581  -0.00001  -0.00031   0.00004  -0.00029   2.18552
   A76        1.89828   0.00010   0.00007   0.00006   0.00015   1.89843
   A77        2.17376  -0.00002  -0.00010   0.00017   0.00006   2.17382
   A78        2.21106  -0.00008   0.00006  -0.00024  -0.00019   2.21087
   A79        1.87918  -0.00007   0.00002  -0.00004  -0.00003   1.87916
   A80        2.24843  -0.00013  -0.00388   0.00131  -0.00246   2.24597
   A81        2.15503   0.00021   0.00392  -0.00124   0.00260   2.15763
   A82        1.98304  -0.00002  -0.00077   0.00117   0.00211   1.98515
   A83        2.10768   0.00051   0.00487   0.00263   0.00911   2.11679
   A84        2.12668  -0.00040  -0.00322   0.00346   0.00186   2.12854
   A85        2.74566   0.00038   0.00093   0.00054   0.00159   2.74725
   A86        1.66867  -0.00047  -0.00118  -0.00268  -0.00392   1.66475
   A87        1.51875   0.00039   0.00060   0.00174   0.00203   1.52078
   A88        1.64216   0.00028   0.00058   0.00142   0.00207   1.64423
   A89        1.52030  -0.00026   0.00084  -0.00034   0.00082   1.52112
   A90        2.96055   0.00001  -0.00258  -0.00037  -0.00297   2.95758
    D1       -3.13688  -0.00011   0.00058  -0.00498  -0.00438  -3.14126
    D2        1.01499  -0.00001   0.00021  -0.00379  -0.00354   1.01145
    D3       -1.01586  -0.00003  -0.00047  -0.00380  -0.00420  -1.02006
    D4        1.06941  -0.00003   0.00112  -0.00443  -0.00339   1.06601
    D5       -1.06191   0.00007   0.00076  -0.00324  -0.00256  -1.06447
    D6       -3.09277   0.00005   0.00008  -0.00325  -0.00321  -3.09598
    D7       -1.06162  -0.00005   0.00095  -0.00471  -0.00376  -1.06538
    D8        3.09025   0.00005   0.00059  -0.00352  -0.00292   3.08733
    D9        1.05939   0.00003  -0.00009  -0.00354  -0.00358   1.05581
   D10       -0.01461   0.00000   0.01305   0.00151   0.01460  -0.00001
   D11        3.10956   0.00010   0.01176   0.00387   0.01573   3.12529
   D12        2.11524  -0.00011   0.01261   0.00126   0.01387   2.12911
   D13       -1.04377   0.00000   0.01132   0.00362   0.01500  -1.02877
   D14       -2.13562  -0.00011   0.01308   0.00128   0.01434  -2.12128
   D15        0.98855  -0.00001   0.01179   0.00365   0.01547   1.00402
   D16        3.12677   0.00013  -0.00108   0.00147   0.00046   3.12723
   D17       -0.00749   0.00008   0.00040   0.00280   0.00315  -0.00434
   D18       -0.00013   0.00004   0.00002  -0.00053  -0.00050  -0.00063
   D19       -3.13439  -0.00001   0.00150   0.00079   0.00219  -3.13219
   D20       -3.12406  -0.00005   0.00199  -0.00286  -0.00092  -3.12499
   D21        0.02738  -0.00008  -0.00158  -0.00046  -0.00207   0.02531
   D22        0.00373   0.00004   0.00099  -0.00099  -0.00003   0.00371
   D23       -3.12801   0.00001  -0.00258   0.00141  -0.00117  -3.12919
   D24       -0.00353  -0.00010  -0.00103   0.00187   0.00086  -0.00268
   D25       -3.00432  -0.00029  -0.01032  -0.00484  -0.01552  -3.01983
   D26        3.13121  -0.00005  -0.00240   0.00063  -0.00166   3.12955
   D27        0.13043  -0.00024  -0.01169  -0.00608  -0.01803   0.11240
   D28       -0.00612  -0.00010  -0.00168   0.00222   0.00057  -0.00555
   D29        3.13859  -0.00006  -0.00423   0.00107  -0.00318   3.13542
   D30        3.12566  -0.00008   0.00187  -0.00019   0.00170   3.12736
   D31       -0.01281  -0.00004  -0.00067  -0.00133  -0.00204  -0.01486
   D32        0.00584   0.00012   0.00164  -0.00247  -0.00086   0.00499
   D33        2.95684   0.00019   0.01344   0.00596   0.01926   2.97610
   D34       -3.13895   0.00008   0.00425  -0.00130   0.00299  -3.13597
   D35       -0.18796   0.00015   0.01605   0.00714   0.02310  -0.16485
   D36        0.28269   0.00013  -0.00307   0.00103  -0.00198   0.28071
   D37        2.28769   0.00012  -0.00337  -0.00142  -0.00466   2.28303
   D38       -1.02956   0.00012  -0.00615  -0.00202  -0.00817  -1.03773
   D39       -2.65844   0.00003  -0.01564  -0.00803  -0.02362  -2.68206
   D40       -0.65345   0.00002  -0.01595  -0.01048  -0.02630  -0.67974
   D41        2.31249   0.00001  -0.01873  -0.01108  -0.02981   2.28268
   D42       -1.06469  -0.00003   0.00077  -0.00379  -0.00301  -1.06771
   D43        1.06119   0.00003   0.00034  -0.00239  -0.00205   1.05914
   D44        3.09285   0.00000  -0.00004  -0.00252  -0.00255   3.09030
   D45       -3.13955  -0.00007   0.00098  -0.00392  -0.00292   3.14072
   D46       -1.01367   0.00000   0.00055  -0.00252  -0.00196  -1.01563
   D47        1.01799  -0.00003   0.00017  -0.00264  -0.00245   1.01554
   D48        1.06576   0.00003   0.00118  -0.00275  -0.00158   1.06419
   D49       -3.09154   0.00010   0.00075  -0.00135  -0.00062  -3.09216
   D50       -1.05988   0.00007   0.00038  -0.00148  -0.00112  -1.06099
   D51       -0.02544   0.00015   0.00905   0.01821   0.02728   0.00183
   D52        3.11897   0.00012   0.00761   0.01822   0.02585  -3.13837
   D53       -2.14914  -0.00007   0.00888   0.01663   0.02550  -2.12363
   D54        0.99527  -0.00010   0.00744   0.01663   0.02408   1.01935
   D55        2.09832   0.00015   0.00939   0.01814   0.02754   2.12586
   D56       -1.04045   0.00012   0.00795   0.01814   0.02611  -1.01434
   D57        3.14144   0.00008   0.00124   0.00077   0.00204  -3.13971
   D58       -0.01672   0.00004  -0.00577   0.00379  -0.00197  -0.01869
   D59       -0.00253   0.00010   0.00246   0.00076   0.00324   0.00072
   D60        3.12250   0.00006  -0.00455   0.00378  -0.00077   3.12173
   D61        3.13849  -0.00007   0.00120  -0.00454  -0.00336   3.13513
   D62       -0.01001  -0.00008   0.00202  -0.00412  -0.00208  -0.01209
   D63       -0.00087  -0.00009   0.00006  -0.00453  -0.00449  -0.00536
   D64        3.13382  -0.00010   0.00088  -0.00411  -0.00321   3.13061
   D65        0.00507  -0.00008  -0.00415   0.00328  -0.00088   0.00419
   D66        3.08513  -0.00014  -0.00518  -0.00328  -0.00844   3.07668
   D67       -3.12103  -0.00004   0.00243   0.00046   0.00289  -3.11813
   D68       -0.04097  -0.00010   0.00140  -0.00609  -0.00467  -0.04564
   D69        0.00410   0.00005  -0.00268   0.00679   0.00413   0.00823
   D70       -3.13225  -0.00008  -0.00046  -0.00148  -0.00191  -3.13416
   D71       -3.13061   0.00005  -0.00352   0.00637   0.00286  -3.12775
   D72        0.01623  -0.00007  -0.00130  -0.00190  -0.00318   0.01304
   D73       -0.00553   0.00002   0.00411  -0.00610  -0.00199  -0.00752
   D74       -3.06060   0.00006   0.00501   0.00293   0.00799  -3.05261
   D75        3.13068   0.00014   0.00183   0.00238   0.00421   3.13489
   D76        0.07561   0.00019   0.00273   0.01141   0.01418   0.08980
   D77       -0.17185  -0.00012  -0.01343  -0.00660  -0.01997  -0.19182
   D78       -2.18167   0.00002  -0.01278  -0.00341  -0.01619  -2.19786
   D79        1.14010   0.00002  -0.01040  -0.00316  -0.01354   1.12655
   D80        2.87956  -0.00016  -0.01455  -0.01602  -0.03051   2.84906
   D81        0.86975  -0.00002  -0.01389  -0.01283  -0.02673   0.84302
   D82       -2.09167  -0.00002  -0.01151  -0.01257  -0.02408  -2.11575
   D83       -1.06148   0.00001   0.00071   0.00232   0.00308  -1.05840
   D84        3.09081   0.00002   0.00104   0.00272   0.00378   3.09459
   D85        1.06742   0.00003   0.00082   0.00281   0.00367   1.07109
   D86        1.06467  -0.00001   0.00078   0.00193   0.00272   1.06740
   D87       -1.06622   0.00000   0.00112   0.00233   0.00342  -1.06280
   D88       -3.08961   0.00001   0.00090   0.00242   0.00331  -3.08629
   D89        3.14125   0.00000   0.00079   0.00182   0.00260  -3.13933
   D90        1.01036   0.00000   0.00113   0.00222   0.00330   1.01366
   D91       -1.01303   0.00001   0.00090   0.00231   0.00319  -1.00984
   D92       -0.12853  -0.00006  -0.00611  -0.00150  -0.00766  -0.13618
   D93        3.01758  -0.00003  -0.00357  -0.00388  -0.00752   3.01007
   D94        2.00521  -0.00006  -0.00658  -0.00199  -0.00857   1.99664
   D95       -1.13187  -0.00003  -0.00404  -0.00438  -0.00843  -1.14030
   D96       -2.26046  -0.00007  -0.00628  -0.00214  -0.00843  -2.26889
   D97        0.88565  -0.00004  -0.00373  -0.00452  -0.00829   0.87736
   D98       -3.13433  -0.00016  -0.00141   0.00298   0.00152  -3.13282
   D99        0.00793  -0.00001  -0.00069   0.00034  -0.00035   0.00758
   D100       0.00331  -0.00019  -0.00364   0.00507   0.00139   0.00470
   D101      -3.13761  -0.00004  -0.00292   0.00243  -0.00047  -3.13809
   D102       3.13576   0.00014   0.00123  -0.00273  -0.00146   3.13431
   D103      -0.01253   0.00004   0.00041  -0.00053  -0.00011  -0.01264
   D104      -0.00241   0.00016   0.00316  -0.00454  -0.00135  -0.00376
   D105       3.13248   0.00007   0.00233  -0.00233   0.00000   3.13248
   D106      -0.00308   0.00015   0.00288  -0.00387  -0.00096  -0.00404
   D107      -3.10962   0.00014  -0.00014  -0.00494  -0.00500  -3.11462
   D108       3.13790   0.00001   0.00222  -0.00143   0.00076   3.13866
   D109       0.03135   0.00001  -0.00080  -0.00250  -0.00327   0.02808
   D110       0.00057  -0.00007  -0.00147   0.00228   0.00080   0.00137
   D111       3.12861  -0.00005   0.00098   0.00215   0.00310   3.13171
   D112      -3.13430   0.00002  -0.00064   0.00007  -0.00056  -3.13486
   D113      -0.00627   0.00004   0.00180  -0.00006   0.00174  -0.00452
   D114       0.00151  -0.00004  -0.00085   0.00096   0.00010   0.00161
   D115       3.11037  -0.00005   0.00177   0.00202   0.00376   3.11413
   D116      -3.12615  -0.00007  -0.00336   0.00109  -0.00227  -3.12842
   D117      -0.01730  -0.00007  -0.00073   0.00214   0.00139  -0.01590
   D118      -1.58943  -0.00036  -0.00410  -0.00238  -0.00657  -1.59600
   D119       1.19377  -0.00002  -0.00331  -0.00236  -0.00566   1.18810
   D120       2.87429   0.00005   0.00490   0.00330   0.00810   2.88239
   D121       1.59220  -0.00035  -0.00744  -0.00363  -0.01112   1.58108
   D122      -1.90778  -0.00002  -0.00665  -0.00361  -0.01022  -1.91800
   D123      -0.22726   0.00006   0.00156   0.00205   0.00355  -0.22371
   D124      -0.49335   0.00062   0.02447   0.01904   0.04341  -0.44995
   D125       3.03083   0.00025   0.02386   0.01885   0.04251   3.07334
   D126       1.33930   0.00013   0.01564   0.01301   0.02846   1.36777
   D127       3.05435   0.00034   0.00435  -0.00265   0.00193   3.05627
   D128       0.29534  -0.00002   0.00374  -0.00284   0.00103   0.29637
   D129      -1.39618  -0.00015  -0.00448  -0.00868  -0.01302  -1.40920
         Item               Value     Threshold  Converged?
 Maximum Force            0.001373     0.000450     NO 
 RMS     Force            0.000246     0.000300     YES
 Maximum Displacement     0.067374     0.001800     NO 
 RMS     Displacement     0.017885     0.001200     NO 
 Predicted change in Energy=-4.036509D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384218   -2.648136    3.075851
      2          6           0       -2.534699   -3.718736    2.349456
      3          6           0       -1.634492   -3.112880    1.306803
      4          6           0       -1.473819   -1.793570    0.930763
      5          7           0       -0.733788   -3.825057    0.497594
      6          6           0       -0.064162   -2.957488   -0.320923
      7          7           0       -0.497263   -1.706864   -0.082976
      8          6           0       -2.046015    4.208497    2.700645
      9          6           0       -1.040890    4.865776    1.723158
     10          6           0       -0.445830    3.863027    0.772490
     11          6           0       -0.671129    2.504310    0.664851
     12          7           0        0.497898    4.146986   -0.228631
     13          6           0        0.822055    2.997060   -0.896827
     14          7           0        0.118781    1.976582   -0.377157
     15          6           0        5.226609    0.279541    2.435483
     16          6           0        5.312995   -0.314083    1.014425
     17          6           0        4.000556   -0.317294    0.274350
     18          6           0        2.698444   -0.021639    0.656163
     19          7           0        3.906959   -0.671936   -1.080447
     20          6           0        2.606372   -0.596189   -1.487850
     21          7           0        1.847771   -0.202559   -0.445919
     22          1           0       -4.022700   -3.128193    3.823765
     23          1           0       -4.039906   -2.113503    2.377510
     24          1           0       -2.750839   -1.921879    3.600102
     25          1           0       -3.197517   -4.460763    1.881964
     26          1           0       -1.926456   -4.264114    3.085347
     27          1           0       -1.979231   -0.927555    1.321615
     28          1           0       -0.604022   -4.831691    0.511005
     29          1           0        0.687403   -3.250929   -1.034958
     30          1           0       -2.889502    3.755163    2.164568
     31          1           0       -2.455528    4.967112    3.374594
     32          1           0       -1.561753    3.443308    3.320162
     33          1           0       -1.546114    5.660367    1.155037
     34          1           0       -0.238535    5.354178    2.294758
     35          1           0       -1.320151    1.892053    1.267384
     36          1           0        0.879031    5.065751   -0.431065
     37          1           0        1.529852    2.940595   -1.707574
     38          1           0        4.897136    1.325484    2.415383
     39          1           0        4.540411   -0.293175    3.071577
     40          1           0        6.213156    0.250775    2.908267
     41          1           0        5.691811   -1.344925    1.074755
     42          1           0        6.051257    0.252976    0.428772
     43          1           0        2.335518    0.296649    1.618634
     44          1           0        4.689872   -0.939226   -1.668355
     45          1           0        2.265426   -0.809948   -2.488377
     46          8           0       -1.881923    0.354567   -1.024705
     47          1           0       -2.453063   -0.391478   -1.290157
     48          1           0       -2.223247    1.227698   -1.298187
     49         28           0       -0.016196    0.080227   -0.557297
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547745   0.000000
     3  C    2.531216   1.504845   0.000000
     4  C    2.996883   2.616185   1.381232   0.000000
     5  N    3.880378   2.585339   1.404737   2.205045   0.000000
     6  C    4.759889   3.716716   2.267063   2.215526   1.367862
     7  N    4.381630   3.757060   2.280714   1.410264   2.209015
     8  C    6.996069   7.950042   7.464228   6.283685   8.432874
     9  C    7.986228   8.735992   8.011533   6.720283   8.782192
    10  C    7.505653   8.020805   7.096596   5.751425   7.698384
    11  C    6.302497   6.710968   5.735241   4.380273   6.331887
    12  N    8.494945   8.815484   7.720770   6.365694   8.099254
    13  C    8.083510   8.179735   6.944204   5.617941   7.134868
    14  N    6.751465   6.849235   5.640240   4.296635   5.928835
    15  C    9.117439   8.731066   7.736739   7.173403   7.491960
    16  C    9.237900   8.657961   7.495754   6.946706   7.011251
    17  C    8.235054   7.654113   6.374561   5.707806   5.896462
    18  C    7.053520   6.627334   5.362223   4.541246   5.125558
    19  N    8.622148   7.908362   6.508829   5.852846   5.828286
    20  C    7.805447   7.134832   5.668222   4.891969   5.052153
    21  N    6.764422   6.275640   4.864993   3.931860   4.547214
    22  H    1.094299   2.176345   3.469708   4.080132   4.729269
    23  H    1.097014   2.200729   2.816236   2.963147   4.170602
    24  H    1.097022   2.199892   2.814947   2.961860   4.161266
    25  H    2.178495   1.099309   2.142580   3.315093   2.896647
    26  H    2.176361   1.099515   2.138645   3.309185   2.883001
    27  H    2.830499   3.025837   2.212399   1.076192   3.259703
    28  H    4.367589   2.888960   2.156264   3.187934   1.015052
    29  H    5.817233   4.696279   3.300621   3.264787   2.167515
    30  H    6.486711   7.484600   7.034261   5.857889   8.055163
    31  H    7.677481   8.746493   8.380700   7.255542   9.409770
    32  H    6.362920   7.292720   6.858754   5.756896   7.841018
    33  H    8.723495   9.506393   8.775004   7.457660   9.542818
    34  H    8.633797   9.359120   8.638045   7.380834   9.366613
    35  H    5.305114   5.841828   5.014949   3.704152   5.798427
    36  H    9.485663   9.826091   8.730864   7.378398   9.083505
    37  H    8.846646   8.793563   7.466197   6.196384   7.467321
    38  H    9.209054   8.982242   7.974345   7.247183   7.868500
    39  H    8.267140   7.893866   7.013885   6.557838   6.849581
    40  H   10.027031   9.622591   8.687027   8.196307   8.407365
    41  H    9.384936   8.656518   7.540173   7.181105   6.911764
    42  H   10.220159   9.653091   8.436270   7.814545   7.916560
    43  H    6.596257   6.354245   5.242433   4.399230   5.259832
    44  H    9.519390   8.721405   7.319421   6.743620   6.514249
    45  H    8.139904   7.409917   5.908997   5.161393   5.196363
    46  O    5.299780   5.329435   4.185731   2.933410   4.594004
    47  H    5.002157   4.931946   3.849712   2.803081   4.235732
    48  H    5.958368   6.153821   5.096393   3.828566   5.565398
    49  Ni   5.655731   5.405940   4.036047   2.801803   4.108403
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344714   0.000000
     8  C    8.025519   6.718532   0.000000
     9  C    8.144674   6.837927   1.548474   0.000000
    10  C    6.918138   5.635437   2.529372   1.504450   0.000000
    11  C    5.583135   4.280591   2.989819   2.614050   1.381469
    12  N    7.127269   5.939622   3.880197   2.587278   1.404813
    13  C    6.047618   4.952762   4.757647   3.718464   2.268049
    14  N    4.937780   3.746175   4.375003   3.755476   2.280164
    15  C    6.787370   6.561338   8.270312   7.798878   6.912560
    16  C    6.138775   6.074803   8.800687   8.228310   7.118346
    17  C    4.883330   4.721119   7.932888   7.374241   6.123200
    18  C    4.147999   3.687662   6.677113   6.245632   4.999061
    19  N    4.644398   4.632839   8.576315   7.937737   6.553323
    20  C    3.750893   3.583269   7.891336   7.310687   5.857446
    21  N    3.355703   2.809599   6.672319   6.223928   4.824325
    22  H    5.733900   5.450826   7.680866   8.786767   8.425047
    23  H    4.878565   4.332397   6.636844   7.624474   7.156282
    24  H    4.864684   4.323181   6.235969   7.247007   6.839122
    25  H    4.114664   4.328547   8.783636   9.573954   8.836752
    26  H    4.096106   4.315135   8.482183   9.273332   8.578577
    27  H    3.238217   2.185504   5.318385   5.882551   5.059894
    28  H    2.120422   3.182570   9.412697   9.782690   8.700087
    29  H    1.077406   2.166527   8.778914   8.745004   7.426941
    30  H    7.695446   6.372441   1.097434   2.201289   2.814436
    31  H    9.065030   7.767339   1.094261   2.176859   3.468262
    32  H    7.514683   6.264085   1.097189   2.201167   2.812842
    33  H    8.868036   7.543796   2.178699   1.099721   2.141821
    34  H    8.715273   7.455124   2.178144   1.099562   2.140982
    35  H    5.255309   3.931008   2.819047   3.021381   2.212260
    36  H    8.079239   6.919802   4.370170   2.892535   2.156467
    37  H    6.265067   5.324227   5.816080   4.699463   3.302259
    38  H    7.102513   6.673565   7.523329   6.947877   6.138852
    39  H    6.309494   6.109655   7.986467   7.719063   6.886394
    40  H    7.754053   7.603263   9.160817   8.678934   7.870960
    41  H    6.138363   6.306820   9.662192   9.182727   8.055107
    42  H    6.947479   6.854631   9.293727   8.558733   7.440615
    43  H    4.484389   3.864477   5.972532   5.682251   4.601186
    44  H    5.337583   5.478053   9.537263   8.834140   7.442767
    45  H    3.838849   3.771321   8.408285   7.802730   6.310377
    46  O    3.843081   2.655868   5.362642   5.348747   4.195422
    47  H    3.637398   2.648146   6.103438   6.221979   5.136566
    48  H    4.809623   3.614887   4.990715   4.874639   3.793662
    49  Ni   3.047274   1.910523   5.637106   5.399255   4.032678
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205293   0.000000
    13  C    2.216131   1.368901   0.000000
    14  N    1.410048   2.208266   1.343885   0.000000
    15  C    6.547370   6.664484   6.155429   6.072957   0.000000
    16  C    6.623842   6.680680   5.897889   5.844956   1.542485
    17  C    5.471616   5.696613   4.739142   4.555712   2.555370
    18  C    4.211237   4.796112   3.878809   3.422762   3.106173
    19  N    5.838964   5.964000   4.797071   4.675421   3.874087
    20  C    4.998922   5.341254   4.055186   3.747118   4.798446
    21  N    3.860804   4.559376   3.390130   2.782588   4.466704
    22  H    7.275772   9.475544   9.125479   7.801176   9.954381
    23  H    5.967081   8.159494   7.776747   6.450710   9.570701
    24  H    5.703686   7.876839   7.562003   6.265086   8.357168
    25  H    7.508412   9.602294   8.916152   7.585570   9.682085
    26  H    7.297000   9.359837   8.725633   7.424165   8.499027
    27  H    3.730974   5.855800   5.307664   3.965034   7.390664
    28  H    7.337921   9.076228   8.081153   6.903901   7.989027
    29  H    6.152864   7.444139   6.250966   5.299331   6.716589
    30  H    2.955497   4.165982   4.870576   4.321283   8.833154
    31  H    4.073351   4.730599   5.733122   5.444812   9.048231
    32  H    2.953914   4.163082   4.864634   4.318061   7.541481
    33  H    3.311582   2.895314   4.112368   4.323166   8.744290
    34  H    3.311418   2.892602   4.106954   4.321454   7.459192
    35  H    1.076631   3.260074   3.239429   2.186822   6.842859
    36  H    3.188261   1.015073   2.121240   3.181800   7.072930
    37  H    3.265434   2.169695   1.077718   2.165745   6.157284
    38  H    5.954794   5.857045   5.511006   5.572691   1.096793
    39  H    6.385798   6.851884   6.356104   6.049494   1.097035
    40  H    7.583187   7.595049   7.147363   7.135393   1.094362
    41  H    7.447928   7.670504   6.815753   6.648242   2.169535
    42  H    7.093287   6.814344   6.052418   6.230137   2.169710
    43  H    3.850117   4.649121   3.988776   3.423344   3.004321
    44  H    6.785435   6.746480   5.572218   5.573509   4.314507
    45  H    5.436038   5.727285   4.371461   4.102449   5.848076
    46  O    2.990320   4.547496   3.782938   2.655762   7.906312
    47  H    3.922108   5.516580   4.728985   3.613262   8.562010
    48  H    2.809328   4.131685   3.544799   2.625685   8.386874
    49  Ni   2.792627   4.112279   3.053828   1.909669   6.040154
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506724   0.000000
    18  C    2.655137   1.388773   0.000000
    19  N    2.548231   1.403569   2.213417   0.000000
    20  C    3.696860   2.264262   2.221571   1.365007   0.000000
    21  N    3.762023   2.272979   1.403909   2.205266   1.347605
    22  H   10.147257   9.212608   8.053456   9.641784   8.863910
    23  H    9.621470   8.502863   7.262526   8.785685   7.836852
    24  H    8.619522   7.695236   6.478608   8.233843   7.506291
    25  H    9.506650   8.459611   7.481361   8.579317   7.744398
    26  H    8.503007   7.655624   6.729727   8.017875   7.410421
    27  H    7.324431   6.101397   4.810837   6.362585   5.388010
    28  H    7.461455   6.452746   5.836433   6.339182   5.678162
    29  H    5.849884   4.614920   4.163231   4.125387   3.306841
    30  H    9.228356   8.223791   6.911198   8.736202   7.904369
    31  H    9.685628   8.900421   7.670784   9.598308   8.956367
    32  H    8.166797   7.372814   6.103443   8.136794   7.537093
    33  H    9.097318   8.202047   7.109875   8.650518   7.960683
    34  H    8.036662   7.363256   6.341155   8.055507   7.603189
    35  H    6.994974   5.846132   4.492762   6.277662   5.403725
    36  H    7.119837   6.262483   5.511249   6.520053   6.013157
    37  H    5.684574   4.543814   3.965815   4.369704   3.703514
    38  H    2.196316   2.843694   3.121513   4.146199   4.916875
    39  H    2.197544   2.848948   3.049721   4.217111   4.961925
    40  H    2.171634   3.486520   4.183227   4.698913   5.749094
    41  H    1.099898   2.134717   3.299477   2.878108   4.080133
    42  H    1.099807   2.134110   3.371717   2.780506   4.032586
    43  H    3.098940   2.226292   1.076741   3.269957   3.243572
    44  H    2.824251   2.153151   3.195487   1.014905   2.119252
    45  H    4.669388   3.299401   3.270638   2.167013   1.078421
    46  O    7.508129   6.061560   4.893528   5.879454   4.611207
    47  H    8.101157   6.640963   5.519326   6.369656   5.067432
    48  H    8.032447   6.602696   5.440898   6.421483   5.166019
    49  Ni   5.570104   4.121159   2.975253   4.028720   2.863796
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.826363   0.000000
    23  H    6.803543   1.766789   0.000000
    24  H    6.361883   1.767159   1.786937   0.000000
    25  H    7.000448   2.495448   2.542600   3.097975   0.000000
    26  H    6.573496   2.495961   3.097230   2.535872   1.761362
    27  H    4.277352   3.908878   2.601493   2.602990   3.779123
    28  H    5.325021   5.056051   4.762110   4.755875   2.956913
    29  H    3.314510   6.768111   5.940212   5.922132   5.006469
    30  H    6.702236   7.170611   5.984147   5.857371   8.226554
    31  H    7.735645   8.257829   7.323902   6.899004   9.574097
    32  H    6.253045   7.035233   6.156946   5.502502   8.198688
    33  H    6.960993   9.512853   8.255089   8.057304  10.280702
    34  H    6.537685   9.413203   8.379948   7.807471  10.259583
    35  H    4.166358   6.248337   4.967285   4.694094   6.652856
    36  H    5.356657  10.453290   9.144710   8.846086  10.617101
    37  H    3.401804   9.912453   8.558856   8.374926   9.487513
    38  H    4.452032  10.068875   9.575948   8.392880   9.964366
    39  H    4.430722   9.051519   8.798703   7.489615   8.869019
    40  H    5.523826  10.817963  10.535502   9.249447  10.574150
    41  H    4.288833  10.252259   9.848563   8.831114   9.454109
    42  H    4.317625  11.155398  10.546534   9.605426  10.481933
    43  H    2.179330   7.551098   6.857897   5.892292   7.301834
    44  H    3.180340  10.529192   9.693141   9.169865   9.338999
    45  H    2.171404   9.206407   8.070522   7.966735   7.891266
    46  O    3.815233   6.341940   4.724757   5.227433   5.776411
    47  H    4.386981   6.008790   4.351462   5.132779   5.213026
    48  H    4.398316   6.960331   5.289104   5.847343   6.589473
    49  Ni   1.888583   6.748313   5.442039   5.363829   6.057342
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.774409   0.000000
    28  H    2.949273   4.217886   0.000000
    29  H    4.983544   4.249993   2.560583   0.000000
    30  H    8.129213   4.844276   9.038349   8.492146   0.000000
    31  H    9.250899   6.260087  10.375199   9.841665   1.766725
    32  H    7.719619   4.824202   8.791145   8.296902   1.787615
    33  H   10.117612   6.604245  10.553937   9.444356   2.540402
    34  H    9.797227   6.590691  10.347332   9.273200   3.098616
    35  H    6.447557   2.896121   6.803946   5.981749   2.595954
    36  H   10.357717   6.867406  10.052179   8.340778   4.759915
    37  H    9.318047   6.037569   8.359661   6.284672   5.931921
    38  H    8.846122   7.318261   8.473500   7.111277   8.160758
    39  H    7.588736   6.780158   7.322557   6.360630   8.509719
    40  H    9.309612   8.427404   8.834718   7.638383   9.782240
    41  H    8.402507   7.686353   7.218923   5.755679  10.041788
    42  H    9.544915   8.165756   8.375758   6.571969   9.757842
    43  H    6.412194   4.494881   6.013950   4.726853   6.289690
    44  H    8.799339   7.308693   6.922875   4.665289   9.704406
    45  H    7.782643   5.704997   5.779657   3.249765   8.310441
    46  O    6.182777   2.675542   5.557761   4.427318   4.769773
    47  H    5.866827   2.707997   5.136012   4.254892   5.414816
    48  H    7.033026   3.401179   6.527730   5.347828   4.338508
    49  Ni   5.982578   2.898179   5.061002   3.437995   5.400888
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.767421   0.000000
    33  H    2.496812   3.098928   0.000000
    34  H    2.496182   2.540429   1.761385   0.000000
    35  H    3.896845   2.584310   3.776754   3.769841   0.000000
    36  H    5.060836   4.760405   2.958144   2.960111   4.218233
    37  H    6.768933   5.923586   5.005323   4.997123   4.251157
    38  H    8.260945   6.857189   7.867347   6.528403   6.347721
    39  H    8.758174   7.159575   8.727174   7.438708   6.509726
    40  H    9.879645   8.414936   9.619967   8.248966   7.882703
    41  H   10.559839   8.976815  10.073138   9.029695   7.725461
    42  H   10.162005   8.746215   9.353469   8.310575   7.597862
    43  H    6.917424   5.290122   6.637127   5.715024   4.004074
    44  H   10.553337   9.120018   9.508611   8.922018   7.263270
    45  H    9.488744   8.153319   8.346693   8.194185   5.853454
    46  O    6.399877   5.340478   5.745917   6.222192   2.816581
    47  H    7.104534   6.062595   6.589868   7.125189   3.610959
    48  H    5.989329   5.164848   5.111299   5.820325   2.799841
    49  Ni   6.729915   5.360387   6.034128   5.999852   2.883137
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563070   0.000000
    38  H    6.183610   5.562909   0.000000
    39  H    7.375113   6.508535   1.782667   0.000000
    40  H    7.923889   7.104538   1.769136   1.766530   0.000000
    41  H    8.156415   6.590064   3.091905   2.533613   2.485925
    42  H    7.117165   5.677180   2.535527   3.092791   2.484776
    43  H    5.391378   4.324721   2.873186   2.705641   4.086727
    44  H    7.218943   5.004026   4.674269   4.786092   4.968095
    45  H    6.377967   3.900936   5.960943   6.029569   6.770043
    46  O    5.492771   4.335212   7.663715   7.644965   9.000520
    47  H    6.451530   5.209660   8.408591   8.242759   9.651042
    48  H    5.010657   4.145765   8.031190   8.194814   9.477422
    49  Ni   5.066835   3.448929   5.876080   5.837022   7.130501
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760620   0.000000
    43  H    3.775615   3.901845   0.000000
    44  H    2.948411   2.769955   4.227844   0.000000
    45  H    4.972145   4.896129   4.254058   2.562633   0.000000
    46  O    8.040986   8.065870   4.977691   6.728795   4.549609
    47  H    8.534684   8.700201   5.644917   7.173882   4.886204
    48  H    8.654327   8.508812   5.491542   7.254226   5.071167
    49  Ni   6.105406   6.149484   3.211241   4.941741   3.118859
                   46         47         48         49
    46  O    0.000000
    47  H    0.976344   0.000000
    48  H    0.976551   1.635424   0.000000
    49  Ni   1.942852   2.588032   2.595512   0.000000
 Stoichiometry    C15H26N6NiO(2+)
 Framework group  C1[X(C15H26N6NiO)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.618086    2.029712    1.841564
      2          6           0       -4.999529    0.637624    1.282896
      3          6           0       -3.903470    0.049809    0.435731
      4          6           0       -2.663744    0.562426    0.106938
      5          7           0       -3.946258   -1.206223   -0.191833
      6          6           0       -2.773984   -1.427377   -0.861096
      7          7           0       -1.969570   -0.361748   -0.701067
      8          6           0        1.917638    4.524780    1.778877
      9          6           0        3.105039    3.887602    1.016083
     10          6           0        2.671960    2.707744    0.189193
     11          6           0        1.417392    2.151541    0.030589
     12          7           0        3.514280    1.918259   -0.611251
     13          6           0        2.784446    0.929154   -1.213666
     14          7           0        1.497645    1.049437   -0.845288
     15          6           0        2.433655   -3.655879    2.878244
     16          6           0        2.130862   -4.268759    1.495510
     17          6           0        1.521020   -3.297293    0.518493
     18          6           0        1.047853   -1.997937    0.646857
     19          7           0        1.318792   -3.622542   -0.831813
     20          6           0        0.745912   -2.566312   -1.479445
     21          7           0        0.568734   -1.561901   -0.598647
     22          1           0       -5.438934    2.421037    2.450303
     23          1           0       -4.434059    2.749948    1.034821
     24          1           0       -3.729397    1.974605    2.482384
     25          1           0       -5.923096    0.717684    0.692054
     26          1           0       -5.221537   -0.043047    2.117361
     27          1           0       -2.238754    1.506581    0.400438
     28          1           0       -4.730469   -1.849968   -0.161258
     29          1           0       -2.551274   -2.320744   -1.420648
     30          1           0        1.150868    4.898376    1.088334
     31          1           0        2.271465    5.376486    2.367784
     32          1           0        1.457538    3.811222    2.473836
     33          1           0        3.573454    4.642378    0.367788
     34          1           0        3.876069    3.572501    1.733901
     35          1           0        0.495023    2.458050    0.493647
     36          1           0        4.512162    2.061050   -0.730478
     37          1           0        3.194966    0.183574   -1.874771
     38          1           0        3.147251   -2.826353    2.803265
     39          1           0        1.521609   -3.292079    3.367436
     40          1           0        2.874748   -4.415943    3.530446
     41          1           0        1.451513   -5.124846    1.619508
     42          1           0        3.059932   -4.670868    1.065728
     43          1           0        1.022756   -1.374855    1.524643
     44          1           0        1.566379   -4.508093   -1.261385
     45          1           0        0.494937   -2.555072   -2.528196
     46          8           0       -0.850600    1.741605   -1.874714
     47          1           0       -1.751409    1.775216   -2.249764
     48          1           0       -0.261856    2.448682   -2.201934
     49         28           0       -0.156151    0.119416   -1.061745
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2039602      0.1807862      0.1214334
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       91 beta electrons
       nuclear repulsion energy      2235.8531167594 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13281 LenP2D=   52526.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.43D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Ni_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999996    0.000663   -0.001072    0.002336 Ang=   0.30 deg.
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1159.76605700     A.U. after   15 cycles
            NFock= 15  Conv=0.26D-08     -V/T= 2.0636
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13281 LenP2D=   52526.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000032335    0.000055963    0.000096647
      3        6           0.000340824   -0.000161323    0.000042490
      4        6          -0.000222350    0.000166027   -0.000139648
      5        7          -0.000200341   -0.000169879    0.000060514
      6        6          -0.000034524    0.000477075    0.000268759
      7        7           0.000660705   -0.000507358   -0.000556812
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000238880    0.000067733    0.000240553
     10        6          -0.000016339    0.000173715   -0.000405602
     11        6           0.000034324   -0.000055095    0.000110164
     12        7           0.000227967   -0.000071602    0.000401316
     13        6          -0.000031626   -0.000061146    0.000018695
     14        7          -0.000125632   -0.000015466    0.000036270
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000056000    0.000101813    0.000001379
     17        6          -0.000016639    0.000416415   -0.000108223
     18        6           0.000030500   -0.000398388    0.000149612
     19        7          -0.000051609   -0.000311120    0.000036062
     20        6           0.000091671   -0.000046107    0.000016743
     21        7          -0.000038612   -0.000037221   -0.000062972
     22        1          -0.000024877   -0.000009332   -0.000031921
     23        1          -0.000060748    0.000002721   -0.000015486
     24        1           0.000016157   -0.000051143   -0.000041702
     25        1          -0.000066011    0.000087360   -0.000043499
     26        1          -0.000073326   -0.000044980   -0.000069939
     27        1           0.000143587   -0.000062449    0.000135863
     28        1          -0.000039379    0.000020952   -0.000016383
     29        1           0.000000041   -0.000000471    0.000046993
     30        1           0.000174789    0.000089191    0.000110146
     31        1           0.000021084    0.000009300    0.000025606
     32        1          -0.000077300    0.000128173   -0.000039149
     33        1           0.000097330   -0.000165884    0.000106699
     34        1          -0.000096603   -0.000109951   -0.000080746
     35        1          -0.000059944    0.000015185   -0.000115265
     36        1          -0.000000084   -0.000013107   -0.000030391
     37        1          -0.000141111   -0.000001823   -0.000092194
     38        1           0.000000140    0.000012221    0.000012585
     39        1          -0.000009564   -0.000004759   -0.000007802
     40        1          -0.000011738    0.000003896   -0.000006984
     41        1          -0.000021711   -0.000014841    0.000000284
     42        1           0.000000743   -0.000027662    0.000009229
     43        1          -0.000026044   -0.000031702   -0.000017993
     44        1           0.000005122   -0.000016295    0.000021128
     45        1          -0.000024439    0.000045077    0.000009799
     46        8          -0.000399909    0.000193013   -0.000239937
     47        1          -0.000085346    0.000200843    0.000324383
     48        1           0.000389724   -0.000494207   -0.000101302
     49       28          -0.000364550    0.000699002    0.000195161
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000699002 RMS     0.000174307

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000549715 RMS     0.000096065
 Search for a local minimum.
 Step number  19 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   18   19
 DE= -9.71D-05 DEPred=-4.04D-05 R= 2.41D+00
 TightC=F SS=  1.41D+00  RLast= 1.38D-01 DXNew= 5.0454D+00 4.1302D-01
 Trust test= 2.41D+00 RLast= 1.38D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00160   0.00217   0.00230   0.00240   0.00262
     Eigenvalues ---    0.00673   0.00738   0.00984   0.01143   0.01316
     Eigenvalues ---    0.01393   0.01406   0.01462   0.01557   0.01723
     Eigenvalues ---    0.01788   0.01829   0.01855   0.01871   0.01935
     Eigenvalues ---    0.02000   0.02035   0.02090   0.02141   0.02194
     Eigenvalues ---    0.02241   0.02255   0.02301   0.02385   0.02671
     Eigenvalues ---    0.03314   0.03893   0.03947   0.04063   0.04271
     Eigenvalues ---    0.04610   0.05284   0.05303   0.05312   0.05372
     Eigenvalues ---    0.05387   0.05461   0.05575   0.05596   0.05611
     Eigenvalues ---    0.06254   0.08541   0.09305   0.09369   0.09598
     Eigenvalues ---    0.10744   0.11738   0.12074   0.12680   0.12956
     Eigenvalues ---    0.13013   0.13544   0.14218   0.15935   0.15959
     Eigenvalues ---    0.15992   0.15999   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16002   0.16003   0.16005
     Eigenvalues ---    0.16017   0.16019   0.16041   0.16049   0.16083
     Eigenvalues ---    0.16145   0.16244   0.17029   0.21576   0.22152
     Eigenvalues ---    0.22631   0.22793   0.22846   0.23269   0.23327
     Eigenvalues ---    0.23747   0.24261   0.24756   0.24837   0.25156
     Eigenvalues ---    0.25279   0.27445   0.27746   0.28024   0.31749
     Eigenvalues ---    0.32158   0.32213   0.33706   0.33717   0.33754
     Eigenvalues ---    0.33837   0.33854   0.33992   0.34021   0.34024
     Eigenvalues ---    0.34067   0.34105   0.34169   0.34239   0.34263
     Eigenvalues ---    0.34377   0.35350   0.35963   0.36198   0.36213
     Eigenvalues ---    0.36332   0.36360   0.36553   0.39080   0.39453
     Eigenvalues ---    0.40285   0.42653   0.42859   0.43114   0.45305
     Eigenvalues ---    0.45423   0.45572   0.45594   0.45619   0.45931
     Eigenvalues ---    0.49493   0.49891   0.50547   0.52927   0.53955
     Eigenvalues ---    0.54399   0.54594   0.555361000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    19   18   17   16   15
 RFO step:  Lambda=-1.07188608D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.22477    1.56497   -2.47451    0.55057    0.13420
 Iteration  1 RMS(Cart)=  0.02517472 RMS(Int)=  0.00016681
 Iteration  2 RMS(Cart)=  0.00027274 RMS(Int)=  0.00003840
 Iteration  3 RMS(Cart)=  0.00000039 RMS(Int)=  0.00003841
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39524  -0.00006   0.00000   0.00000   0.00000  -6.39524
    Y1       -5.00425  -0.00001   0.00000   0.00000   0.00000  -5.00425
    Z1        5.81252  -0.00007   0.00000   0.00000   0.00000   5.81252
    X8       -3.86641  -0.00012   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95291   0.00012   0.00000   0.00000   0.00000   7.95291
    Z8        5.10348   0.00032   0.00000   0.00000   0.00000   5.10348
   X15        9.87686  -0.00006   0.00000   0.00000   0.00000   9.87686
   Y15        0.52826  -0.00003   0.00000   0.00000   0.00000   0.52826
   Z15        4.60240   0.00001   0.00000   0.00000   0.00000   4.60240
    R1        2.92481  -0.00004  -0.00002   0.00027   0.00023   2.92504
    R2        2.06793   0.00000  -0.00004   0.00005  -0.00002   2.06791
    R3        2.07306   0.00005  -0.00025   0.00020  -0.00005   2.07301
    R4        2.07307  -0.00004  -0.00028  -0.00002  -0.00026   2.07281
    R5        2.84375   0.00002  -0.00030   0.00044   0.00016   2.84391
    R6        2.07739   0.00000  -0.00026   0.00005  -0.00021   2.07718
    R7        2.07778  -0.00007  -0.00009  -0.00016  -0.00025   2.07753
    R8        2.61015   0.00005  -0.00029   0.00020  -0.00004   2.61011
    R9        2.65457  -0.00018  -0.00030  -0.00015  -0.00046   2.65411
   R10        2.66501   0.00005  -0.00021   0.00042   0.00024   2.66526
   R11        2.03371  -0.00007  -0.00024   0.00004  -0.00020   2.03351
   R12        2.58488   0.00017  -0.00010   0.00041   0.00029   2.58518
   R13        1.91817  -0.00003  -0.00014   0.00005  -0.00009   1.91808
   R14        2.54114  -0.00033  -0.00034  -0.00017  -0.00052   2.54062
   R15        2.03600  -0.00003  -0.00019   0.00007  -0.00012   2.03588
   R16        3.61037  -0.00001  -0.00028   0.00020  -0.00004   3.61033
   R17        2.92619  -0.00034  -0.00023  -0.00092  -0.00120   2.92499
   R18        2.07385  -0.00022  -0.00161   0.00057  -0.00102   2.07283
   R19        2.06785   0.00001  -0.00018   0.00016  -0.00002   2.06783
   R20        2.07339  -0.00015  -0.00148   0.00051  -0.00097   2.07242
   R21        2.84300  -0.00004  -0.00031  -0.00002  -0.00032   2.84268
   R22        2.07817  -0.00022  -0.00171   0.00071  -0.00100   2.07717
   R23        2.07787  -0.00016  -0.00179   0.00081  -0.00098   2.07689
   R24        2.61060   0.00001  -0.00015   0.00001  -0.00011   2.61049
   R25        2.65471  -0.00014   0.00056  -0.00037   0.00017   2.65488
   R26        2.66460  -0.00011  -0.00042   0.00005  -0.00035   2.66425
   R27        2.03454  -0.00004  -0.00024   0.00003  -0.00021   2.03433
   R28        2.58685   0.00000  -0.00066   0.00032  -0.00036   2.58649
   R29        1.91821  -0.00001  -0.00006   0.00003  -0.00003   1.91818
   R30        2.53957  -0.00010   0.00004  -0.00011  -0.00007   2.53950
   R31        2.03659  -0.00002  -0.00018   0.00001  -0.00017   2.03642
   R32        3.60875  -0.00014  -0.00132  -0.00165  -0.00294   3.60581
   R33        2.91487   0.00000  -0.00009   0.00017   0.00009   2.91497
   R34        2.07264   0.00001  -0.00003   0.00005   0.00001   2.07265
   R35        2.07310   0.00000  -0.00006   0.00005  -0.00001   2.07309
   R36        2.06804  -0.00001   0.00007  -0.00009  -0.00003   2.06801
   R37        2.84730   0.00006  -0.00012   0.00024   0.00013   2.84743
   R38        2.07851   0.00001  -0.00008   0.00006  -0.00002   2.07849
   R39        2.07833  -0.00002   0.00002  -0.00009  -0.00008   2.07826
   R40        2.62440  -0.00001   0.00002   0.00005   0.00008   2.62448
   R41        2.65236   0.00002  -0.00016  -0.00003  -0.00019   2.65217
   R42        2.65300   0.00006   0.00008   0.00026   0.00034   2.65334
   R43        2.03474  -0.00002  -0.00008  -0.00003  -0.00010   2.03464
   R44        2.57949  -0.00001   0.00004   0.00010   0.00015   2.57964
   R45        1.91789   0.00000   0.00001  -0.00002  -0.00001   1.91788
   R46        2.54660   0.00002  -0.00013  -0.00020  -0.00033   2.54627
   R47        2.03792  -0.00001  -0.00002  -0.00001  -0.00004   2.03788
   R48        3.56890   0.00008  -0.00223   0.00231   0.00008   3.56898
   R49        1.84502  -0.00019  -0.00060  -0.00008  -0.00068   1.84434
   R50        1.84541  -0.00055  -0.00044  -0.00006  -0.00050   1.84492
   R51        3.67146   0.00008   0.00254  -0.00009   0.00245   3.67391
    A1        1.91513  -0.00001  -0.00013   0.00010   0.00000   1.91513
    A2        1.94594   0.00003   0.00036  -0.00038  -0.00002   1.94592
    A3        1.94477  -0.00007   0.00002  -0.00033  -0.00032   1.94445
    A4        1.87564  -0.00003  -0.00048   0.00012  -0.00034   1.87529
    A5        1.87620   0.00004   0.00006   0.00038   0.00043   1.87663
    A6        1.90357   0.00003   0.00014   0.00016   0.00027   1.90384
    A7        1.95523   0.00004  -0.00077   0.00029  -0.00039   1.95484
    A8        1.91299  -0.00004   0.00009  -0.00035  -0.00029   1.91269
    A9        1.90988  -0.00001   0.00039  -0.00031   0.00007   1.90995
   A10        1.91537  -0.00004   0.00027  -0.00006   0.00019   1.91555
   A11        1.90975   0.00002  -0.00023   0.00044   0.00019   1.90994
   A12        1.85809   0.00001   0.00029  -0.00002   0.00027   1.85836
   A13        2.26891  -0.00009   0.00011  -0.00083  -0.00061   2.26830
   A14        2.18778   0.00009   0.00001   0.00084   0.00079   2.18857
   A15        1.82641   0.00000  -0.00017   0.00003  -0.00015   1.82626
   A16        1.91238   0.00002   0.00042   0.00005   0.00045   1.91282
   A17        2.23334  -0.00006  -0.00044  -0.00016  -0.00056   2.23278
   A18        2.13743   0.00004  -0.00004   0.00010   0.00010   2.13752
   A19        1.91457  -0.00009  -0.00014  -0.00008  -0.00021   1.91436
   A20        2.18602   0.00003  -0.00017   0.00001  -0.00017   2.18585
   A21        2.18256   0.00006   0.00032   0.00008   0.00039   2.18295
   A22        1.90320   0.00013   0.00036   0.00020   0.00056   1.90376
   A23        2.17162  -0.00008   0.00024  -0.00036  -0.00012   2.17150
   A24        2.20837  -0.00005  -0.00060   0.00016  -0.00044   2.20793
   A25        1.86820  -0.00006  -0.00047  -0.00020  -0.00068   1.86753
   A26        1.99362  -0.00020  -0.00361  -0.00326  -0.00669   1.98692
   A27        2.41120   0.00027   0.00553   0.00368   0.00916   2.42036
   A28        1.94538   0.00001  -0.00036   0.00039   0.00003   1.94541
   A29        1.91499  -0.00002   0.00040  -0.00063  -0.00021   1.91478
   A30        1.94547   0.00004   0.00046  -0.00043   0.00004   1.94551
   A31        1.87506   0.00001  -0.00007  -0.00031  -0.00039   1.87467
   A32        1.90388   0.00000   0.00036   0.00027   0.00061   1.90450
   A33        1.87644  -0.00003  -0.00083   0.00073  -0.00010   1.87634
   A34        1.95273  -0.00001   0.00141  -0.00159  -0.00015   1.95259
   A35        1.91198   0.00001   0.00008  -0.00006   0.00003   1.91200
   A36        1.91138   0.00000  -0.00020   0.00013  -0.00010   1.91128
   A37        1.91437   0.00000  -0.00085   0.00099   0.00014   1.91451
   A38        1.91338  -0.00001  -0.00028   0.00010  -0.00020   1.91319
   A39        1.85756   0.00001  -0.00026   0.00054   0.00029   1.85785
   A40        2.26565  -0.00017  -0.00033  -0.00045  -0.00072   2.26494
   A41        2.19113   0.00012   0.00033   0.00055   0.00083   2.19196
   A42        1.82641   0.00005  -0.00001  -0.00011  -0.00012   1.82629
   A43        1.91168  -0.00005  -0.00012   0.00042   0.00029   1.91197
   A44        2.23194   0.00005  -0.00055   0.00029  -0.00020   2.23174
   A45        2.13938  -0.00001   0.00050  -0.00070  -0.00015   2.13923
   A46        1.91467  -0.00004  -0.00010  -0.00014  -0.00023   1.91444
   A47        2.18623   0.00005  -0.00008  -0.00005  -0.00012   2.18611
   A48        2.18227   0.00000   0.00013   0.00019   0.00033   2.18261
   A49        1.90202   0.00002   0.00002   0.00036   0.00040   1.90243
   A50        2.17334   0.00002   0.00020   0.00013   0.00034   2.17368
   A51        2.20782  -0.00004  -0.00026  -0.00049  -0.00074   2.20708
   A52        1.86996   0.00003   0.00022  -0.00054  -0.00032   1.86964
   A53        1.98424   0.00008   0.00214   0.00077   0.00304   1.98728
   A54        2.42579  -0.00011  -0.00259  -0.00063  -0.00329   2.42250
   A55        1.94652   0.00002  -0.00027   0.00019  -0.00007   1.94645
   A56        1.94798  -0.00002   0.00009  -0.00023  -0.00015   1.94783
   A57        1.91496   0.00000   0.00003   0.00011   0.00014   1.91510
   A58        1.89714   0.00000   0.00004   0.00000   0.00004   1.89718
   A59        1.87946  -0.00001   0.00024  -0.00010   0.00015   1.87961
   A60        1.87513   0.00001  -0.00012   0.00002  -0.00010   1.87503
   A61        1.98729   0.00006  -0.00045   0.00023  -0.00021   1.98707
   A62        1.90651   0.00001  -0.00021   0.00015  -0.00005   1.90646
   A63        1.90684  -0.00003   0.00041  -0.00028   0.00012   1.90696
   A64        1.90175  -0.00004  -0.00004   0.00001  -0.00003   1.90172
   A65        1.90102   0.00000   0.00028   0.00000   0.00028   1.90130
   A66        1.85589   0.00001   0.00003  -0.00014  -0.00011   1.85578
   A67        2.32021   0.00004  -0.00035   0.00001  -0.00033   2.31988
   A68        2.13263  -0.00004   0.00022   0.00017   0.00038   2.13301
   A69        1.83034   0.00000   0.00012  -0.00018  -0.00006   1.83028
   A70        1.90166   0.00001  -0.00010   0.00015   0.00005   1.90171
   A71        2.24555   0.00003   0.00027   0.00009   0.00037   2.24592
   A72        2.13597  -0.00004  -0.00018  -0.00024  -0.00042   2.13555
   A73        1.91517   0.00000  -0.00010   0.00012   0.00003   1.91520
   A74        2.18248  -0.00002   0.00023  -0.00008   0.00014   2.18263
   A75        2.18552   0.00002  -0.00014  -0.00006  -0.00019   2.18533
   A76        1.89843   0.00002   0.00009   0.00006   0.00015   1.89858
   A77        2.17382   0.00002  -0.00007   0.00023   0.00016   2.17399
   A78        2.21087  -0.00005   0.00000  -0.00031  -0.00031   2.21056
   A79        1.87916  -0.00003  -0.00001  -0.00014  -0.00015   1.87900
   A80        2.24597  -0.00001  -0.00161  -0.00203  -0.00365   2.24232
   A81        2.15763   0.00004   0.00174   0.00213   0.00387   2.16150
   A82        1.98515   0.00000   0.00058   0.00061   0.00146   1.98661
   A83        2.11679   0.00028   0.00451   0.00395   0.00872   2.12551
   A84        2.12854  -0.00028   0.00216  -0.00616  -0.00375   2.12478
   A85        2.74725   0.00022   0.00040   0.00374   0.00423   2.75148
   A86        1.66475  -0.00028  -0.00098  -0.00303  -0.00408   1.66067
   A87        1.52078   0.00022   0.00059   0.00099   0.00143   1.52221
   A88        1.64423   0.00016   0.00060   0.00081   0.00147   1.64570
   A89        1.52112  -0.00015   0.00029   0.00138   0.00181   1.52294
   A90        2.95758   0.00003  -0.00145  -0.00184  -0.00331   2.95427
    D1       -3.14126  -0.00004  -0.00129   0.00048  -0.00081   3.14112
    D2        1.01145   0.00000  -0.00120   0.00061  -0.00058   1.01087
    D3       -1.02006   0.00001  -0.00182   0.00102  -0.00078  -1.02084
    D4        1.06601  -0.00002  -0.00083   0.00050  -0.00036   1.06565
    D5       -1.06447   0.00002  -0.00074   0.00064  -0.00014  -1.06460
    D6       -3.09598   0.00003  -0.00136   0.00104  -0.00033  -3.09631
    D7       -1.06538  -0.00003  -0.00129   0.00081  -0.00047  -1.06585
    D8        3.08733   0.00001  -0.00119   0.00094  -0.00024   3.08708
    D9        1.05581   0.00002  -0.00181   0.00135  -0.00044   1.05537
   D10       -0.00001  -0.00007   0.02009  -0.00892   0.01119   0.01118
   D11        3.12529   0.00000   0.01963  -0.00593   0.01372   3.13901
   D12        2.12911  -0.00012   0.01989  -0.00921   0.01069   2.13980
   D13       -1.02877  -0.00005   0.01943  -0.00623   0.01322  -1.01556
   D14       -2.12128  -0.00011   0.02025  -0.00902   0.01123  -2.11004
   D15        1.00402  -0.00004   0.01979  -0.00604   0.01376   1.01778
   D16        3.12723   0.00009  -0.00010   0.00344   0.00337   3.13060
   D17       -0.00434   0.00008   0.00050   0.00469   0.00519   0.00086
   D18       -0.00063   0.00003   0.00030   0.00092   0.00124   0.00061
   D19       -3.13219   0.00002   0.00089   0.00216   0.00306  -3.12914
   D20       -3.12499  -0.00001   0.00026  -0.00125  -0.00100  -3.12599
   D21        0.02531  -0.00004  -0.00118  -0.00121  -0.00238   0.02293
   D22        0.00371   0.00005  -0.00010   0.00110   0.00099   0.00470
   D23       -3.12919   0.00002  -0.00153   0.00115  -0.00039  -3.12957
   D24       -0.00268  -0.00010  -0.00041  -0.00263  -0.00304  -0.00572
   D25       -3.01983  -0.00014  -0.01098  -0.00427  -0.01526  -3.03509
   D26        3.12955  -0.00009  -0.00097  -0.00379  -0.00475   3.12480
   D27        0.11240  -0.00013  -0.01154  -0.00543  -0.01697   0.09543
   D28       -0.00555  -0.00011  -0.00016  -0.00281  -0.00296  -0.00852
   D29        3.13542  -0.00002  -0.00199  -0.00044  -0.00242   3.13300
   D30        3.12736  -0.00009   0.00127  -0.00285  -0.00159   3.12577
   D31       -0.01486   0.00001  -0.00056  -0.00048  -0.00104  -0.01590
   D32        0.00499   0.00013   0.00034   0.00328   0.00363   0.00861
   D33        2.97610   0.00012   0.01375   0.00458   0.01835   2.99445
   D34       -3.13597   0.00003   0.00222   0.00085   0.00307  -3.13290
   D35       -0.16485   0.00002   0.01563   0.00215   0.01779  -0.14706
   D36        0.28071   0.00001  -0.00660  -0.00266  -0.00921   0.27150
   D37        2.28303  -0.00003  -0.00697  -0.00394  -0.01087   2.27216
   D38       -1.03773  -0.00001  -0.00856  -0.00632  -0.01487  -1.05260
   D39       -2.68206   0.00001  -0.02088  -0.00427  -0.02513  -2.70719
   D40       -0.67974  -0.00003  -0.02125  -0.00555  -0.02679  -0.70653
   D41        2.28268  -0.00001  -0.02284  -0.00793  -0.03078   2.25190
   D42       -1.06771  -0.00001   0.00082  -0.00457  -0.00374  -1.07145
   D43        1.05914  -0.00001   0.00078  -0.00442  -0.00364   1.05550
   D44        3.09030   0.00001   0.00040  -0.00373  -0.00333   3.08697
   D45        3.14072  -0.00002   0.00087  -0.00402  -0.00314   3.13758
   D46       -1.01563  -0.00002   0.00083  -0.00387  -0.00303  -1.01866
   D47        1.01554   0.00001   0.00045  -0.00317  -0.00272   1.01282
   D48        1.06419   0.00001   0.00137  -0.00426  -0.00290   1.06129
   D49       -3.09216   0.00001   0.00132  -0.00411  -0.00280  -3.09495
   D50       -1.06099   0.00004   0.00095  -0.00341  -0.00248  -1.06348
   D51        0.00183  -0.00002   0.01586  -0.01251   0.00336   0.00519
   D52       -3.13837   0.00003   0.01547  -0.01084   0.00464  -3.13372
   D53       -2.12363  -0.00003   0.01538  -0.01205   0.00332  -2.12031
   D54        1.01935   0.00003   0.01500  -0.01039   0.00461   1.02396
   D55        2.12586  -0.00004   0.01633  -0.01333   0.00300   2.12886
   D56       -1.01434   0.00002   0.01594  -0.01167   0.00429  -1.01005
   D57       -3.13971   0.00001   0.00139  -0.00032   0.00109  -3.13862
   D58       -0.01869   0.00003  -0.00254   0.00028  -0.00225  -0.02094
   D59        0.00072  -0.00003   0.00172  -0.00172   0.00001   0.00072
   D60        3.12173  -0.00001  -0.00221  -0.00112  -0.00333   3.11841
   D61        3.13513   0.00007   0.00123  -0.00037   0.00084   3.13597
   D62       -0.01209  -0.00005  -0.00019  -0.00089  -0.00107  -0.01316
   D63       -0.00536   0.00011   0.00092   0.00095   0.00186  -0.00349
   D64        3.13061   0.00000  -0.00049   0.00043  -0.00005   3.13055
   D65        0.00419  -0.00006  -0.00378   0.00190  -0.00188   0.00231
   D66        3.07668  -0.00008  -0.00547  -0.00249  -0.00796   3.06873
   D67       -3.11813  -0.00008  -0.00009   0.00133   0.00124  -3.11689
   D68       -0.04564  -0.00010  -0.00177  -0.00307  -0.00483  -0.05047
   D69        0.00823  -0.00016  -0.00334   0.00021  -0.00313   0.00510
   D70       -3.13416  -0.00011  -0.00197  -0.00100  -0.00296  -3.13712
   D71       -3.12775  -0.00004  -0.00195   0.00073  -0.00122  -3.12897
   D72        0.01304   0.00001  -0.00058  -0.00048  -0.00105   0.01199
   D73       -0.00752   0.00013   0.00430  -0.00127   0.00303  -0.00449
   D74       -3.05261   0.00015   0.00620   0.00477   0.01099  -3.04162
   D75        3.13489   0.00008   0.00289  -0.00003   0.00286   3.13775
   D76        0.08980   0.00010   0.00479   0.00601   0.01082   0.10062
   D77       -0.19182  -0.00010  -0.01113  -0.00407  -0.01519  -0.20701
   D78       -2.19786   0.00002  -0.01046  -0.00206  -0.01249  -2.21035
   D79        1.12655   0.00000  -0.00911  -0.00049  -0.00960   1.11695
   D80        2.84906  -0.00012  -0.01324  -0.01043  -0.02365   2.82540
   D81        0.84302   0.00000  -0.01257  -0.00842  -0.02096   0.82206
   D82       -2.11575  -0.00003  -0.01122  -0.00684  -0.01807  -2.13382
   D83       -1.05840  -0.00001   0.00117  -0.00039   0.00079  -1.05761
   D84        3.09459   0.00000   0.00168  -0.00068   0.00101   3.09560
   D85        1.07109   0.00001   0.00153  -0.00043   0.00110   1.07219
   D86        1.06740  -0.00001   0.00109  -0.00041   0.00069   1.06808
   D87       -1.06280   0.00000   0.00160  -0.00070   0.00090  -1.06190
   D88       -3.08629   0.00000   0.00145  -0.00045   0.00099  -3.08530
   D89       -3.13933  -0.00001   0.00102  -0.00046   0.00056  -3.13877
   D90        1.01366   0.00000   0.00153  -0.00075   0.00077   1.01443
   D91       -1.00984   0.00000   0.00137  -0.00050   0.00086  -1.00898
   D92       -0.13618  -0.00006  -0.00660  -0.00266  -0.00928  -0.14546
   D93        3.01007   0.00000  -0.00437  -0.00237  -0.00676   3.00330
   D94        1.99664  -0.00004  -0.00721  -0.00230  -0.00950   1.98714
   D95       -1.14030   0.00002  -0.00497  -0.00201  -0.00699  -1.14729
   D96       -2.26889  -0.00006  -0.00703  -0.00246  -0.00949  -2.27838
   D97        0.87736   0.00000  -0.00480  -0.00217  -0.00698   0.87038
   D98       -3.13282  -0.00016  -0.00020  -0.00286  -0.00308  -3.13589
   D99        0.00758   0.00001   0.00042  -0.00032   0.00010   0.00767
   D100       0.00470  -0.00021  -0.00216  -0.00311  -0.00528  -0.00058
   D101      -3.13809  -0.00005  -0.00153  -0.00058  -0.00210  -3.14019
   D102       3.13431   0.00014   0.00012   0.00247   0.00260   3.13691
   D103      -0.01264   0.00002  -0.00019  -0.00044  -0.00063  -0.01327
   D104      -0.00376   0.00019   0.00181   0.00269   0.00451   0.00075
   D105       3.13248   0.00006   0.00150  -0.00022   0.00127   3.13375
   D106      -0.00404   0.00016   0.00177   0.00247   0.00425   0.00021
   D107      -3.11462   0.00015  -0.00198   0.00383   0.00187  -3.11275
   D108       3.13866   0.00001   0.00119   0.00013   0.00131   3.13997
   D109       0.02808   0.00000  -0.00256   0.00148  -0.00106   0.02702
   D110       0.00137  -0.00009  -0.00077  -0.00124  -0.00202  -0.00065
   D111       3.13171  -0.00011   0.00083  -0.00278  -0.00195   3.12976
   D112      -3.13486   0.00003  -0.00046   0.00168   0.00122  -3.13364
   D113      -0.00452   0.00001   0.00115   0.00014   0.00129  -0.00323
   D114       0.00161  -0.00004  -0.00060  -0.00074  -0.00134   0.00027
   D115       3.11413  -0.00003   0.00284  -0.00210   0.00074   3.11487
   D116      -3.12842  -0.00002  -0.00225   0.00083  -0.00142  -3.12984
   D117      -0.01590  -0.00001   0.00120  -0.00053   0.00066  -0.01524
   D118      -1.59600  -0.00019   0.00017  -0.01255  -0.01242  -1.60842
   D119       1.18810  -0.00001   0.00045  -0.00943  -0.00895   1.17915
   D120       2.88239   0.00006   0.00513   0.00122   0.00630   2.88869
   D121       1.58108  -0.00021  -0.00409  -0.01094  -0.01505   1.56603
   D122      -1.91800  -0.00002  -0.00380  -0.00783  -0.01158  -1.92958
   D123      -0.22371   0.00005   0.00088   0.00282   0.00366  -0.22005
   D124      -0.44995   0.00033   0.02729   0.01339   0.04071  -0.40924
   D125       3.07334   0.00012   0.02709   0.01014   0.03717   3.11050
   D126       1.36777   0.00003   0.02237  -0.00056   0.02177   1.38954
   D127       3.05627   0.00032  -0.00046   0.01859   0.01820   3.07447
   D128       0.29637   0.00011  -0.00067   0.01534   0.01466   0.31103
   D129      -1.40920   0.00002  -0.00538   0.00464  -0.00073  -1.40993
         Item               Value     Threshold  Converged?
 Maximum Force            0.000550     0.000450     NO 
 RMS     Force            0.000095     0.000300     YES
 Maximum Displacement     0.109561     0.001800     NO 
 RMS     Displacement     0.025233     0.001200     NO 
 Predicted change in Energy=-4.044540D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384218   -2.648136    3.075851
      2          6           0       -2.551452   -3.723780    2.337350
      3          6           0       -1.648714   -3.120721    1.295140
      4          6           0       -1.465622   -1.799291    0.937319
      5          7           0       -0.771751   -3.837972    0.465024
      6          6           0       -0.093139   -2.970926   -0.346881
      7          7           0       -0.500037   -1.716098   -0.087344
      8          6           0       -2.046015    4.208497    2.700645
      9          6           0       -1.023476    4.859487    1.738129
     10          6           0       -0.428520    3.854996    0.789505
     11          6           0       -0.670279    2.500056    0.671251
     12          7           0        0.533316    4.131417   -0.196506
     13          6           0        0.849664    2.981142   -0.867447
     14          7           0        0.127246    1.966988   -0.361948
     15          6           0        5.226609    0.279541    2.435483
     16          6           0        5.309772   -0.336513    1.023757
     17          6           0        3.997802   -0.341070    0.282718
     18          6           0        2.696434   -0.038565    0.661848
     19          7           0        3.903124   -0.707967   -1.068634
     20          6           0        2.603438   -0.627141   -1.478195
     21          7           0        1.846062   -0.220853   -0.440470
     22          1           0       -4.025788   -3.125935    3.822555
     23          1           0       -4.036097   -2.099858    2.384598
     24          1           0       -2.739198   -1.934379    3.602777
     25          1           0       -3.225839   -4.453548    1.867373
     26          1           0       -1.946748   -4.282270    3.066092
     27          1           0       -1.947418   -0.929656    1.349109
     28          1           0       -0.661999   -4.847021    0.461931
     29          1           0        0.646058   -3.267883   -1.072186
     30          1           0       -2.889616    3.770209    2.153453
     31          1           0       -2.452580    4.967734    3.375660
     32          1           0       -1.577763    3.433593    3.319487
     33          1           0       -1.513568    5.661778    1.168602
     34          1           0       -0.222721    5.336004    2.320894
     35          1           0       -1.333903    1.893085    1.262931
     36          1           0        0.929481    5.046048   -0.388468
     37          1           0        1.565806    2.919325   -1.670318
     38          1           0        4.904286    1.327273    2.398962
     39          1           0        4.536039   -0.278653    3.079697
     40          1           0        6.212539    0.251194    2.909541
     41          1           0        5.680528   -1.369193    1.100374
     42          1           0        6.052991    0.215596    0.430220
     43          1           0        2.333788    0.287862    1.621634
     44          1           0        4.685034   -0.983720   -1.653953
     45          1           0        2.262143   -0.846405   -2.477390
     46          8           0       -1.881343    0.355244   -1.020356
     47          1           0       -2.468455   -0.386368   -1.260885
     48          1           0       -2.213400    1.228756   -1.302940
     49         28           0       -0.016309    0.073520   -0.549184
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547867   0.000000
     3  C    2.531055   1.504931   0.000000
     4  C    2.995808   2.615870   1.381209   0.000000
     5  N    3.880349   2.585726   1.404495   2.204708   0.000000
     6  C    4.759253   3.716879   2.266823   2.214861   1.368018
     7  N    4.380980   3.757423   2.281159   1.410393   2.209363
     8  C    6.996069   7.956662   7.473335   6.288059   8.447923
     9  C    7.982920   8.738779   8.016913   6.721318   8.793745
    10  C    7.500283   8.021254   7.099660   5.750512   7.707454
    11  C    6.296939   6.711991   5.739313   4.380382   6.342194
    12  N    8.486326   8.811376   7.718794   6.360394   8.102591
    13  C    8.072429   8.172778   6.939122   5.609836   7.134758
    14  N    6.741528   6.844448   5.637797   4.290708   5.932085
    15  C    9.117439   8.748397   7.754498   7.166031   7.537702
    16  C    9.227142   8.660136   7.499734   6.932039   7.039696
    17  C    8.223038   7.652252   6.374528   5.692443   5.916941
    18  C    7.043550   6.627852   5.364798   4.527555   5.148062
    19  N    8.605019   7.896671   6.498594   5.834233   5.831252
    20  C    7.789466   7.121829   5.655982   4.875028   5.047518
    21  N    6.753668   6.270958   4.861588   3.918803   4.555921
    22  H    1.094291   2.176446   3.469630   4.079096   4.729563
    23  H    1.096990   2.200801   2.815791   2.965181   4.166744
    24  H    1.096882   2.199661   2.814560   2.957179   4.164133
    25  H    2.178305   1.099198   2.142709   3.317898   2.892761
    26  H    2.176422   1.099384   2.138759   3.305805   2.888524
    27  H    2.828286   3.024666   2.211991   1.076087   3.259156
    28  H    4.367854   2.889446   2.155912   3.187548   1.015006
    29  H    5.816650   4.696472   3.300283   3.264057   2.167533
    30  H    6.503123   7.503869   7.054181   5.875889   8.075925
    31  H    7.678496   8.753872   8.390344   7.260318   9.425362
    32  H    6.349021   7.289764   6.860179   5.750685   7.853233
    33  H    8.728780   9.514824   8.784451   7.464807   9.554609
    34  H    8.620413   9.354301   8.637236   7.373705   9.375901
    35  H    5.302184   5.846878   5.023783   3.709045   5.813577
    36  H    9.476811   9.821245   8.727986   7.372441   9.085617
    37  H    8.833203   8.783169   7.457161   6.185035   7.462233
    38  H    9.217447   9.005829   7.996555   7.244828   7.914371
    39  H    8.267099   7.915334   7.036560   6.551493   6.904919
    40  H   10.026541   9.640300   8.704908   8.188304   8.454423
    41  H    9.365245   8.650994   7.538142   7.160938   6.937611
    42  H   10.210839   9.653615   8.437735   7.800415   7.937867
    43  H    6.590175   6.361689   5.252176   4.388622   5.291939
    44  H    9.500218   8.706616   7.306182   6.723869   6.512552
    45  H    8.121952   7.391327   5.890612   5.144362   5.178010
    46  O    5.296964   5.325568   4.183058   2.940635   4.584823
    47  H    4.976091   4.908411   3.831700   2.798950   4.215582
    48  H    5.964471   6.155778   5.097729   3.840182   5.556597
    49  Ni   5.647220   5.401714   4.033541   2.796000   4.110849
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344440   0.000000
     8  C    8.040228   6.727835   0.000000
     9  C    8.156480   6.844316   1.547840   0.000000
    10  C    6.927992   5.640131   2.528578   1.504282   0.000000
    11  C    5.594759   4.287238   2.988286   2.613406   1.381410
    12  N    7.131503   5.939122   3.879739   2.587760   1.404904
    13  C    6.048717   4.949174   4.756326   3.718315   2.267789
    14  N    4.942853   3.746200   4.373431   3.755135   2.280196
    15  C    6.826918   6.568235   8.270312   7.779831   6.890109
    16  C    6.165244   6.073853   8.807762   8.223064   7.109966
    17  C    4.903910   4.717860   7.941829   7.374093   6.120141
    18  C    4.171090   3.686847   6.684687   6.243959   4.994141
    19  N    4.648874   4.622455   8.589024   7.946436   6.560217
    20  C    3.747630   3.570974   7.903386   7.321362   5.867264
    21  N    3.366328   2.804397   6.680868   6.228194   4.826915
    22  H    5.733581   5.450309   7.679328   8.782123   8.418618
    23  H    4.875106   4.331453   6.622360   7.610932   7.142774
    24  H    4.865784   4.321860   6.247341   7.251016   6.838903
    25  H    4.112773   4.329497   8.781648   9.570775   8.832820
    26  H    4.099253   4.315364   8.499208   9.283730   8.585043
    27  H    3.237517   2.185589   5.313849   5.875303   5.051050
    28  H    2.120734   3.182862   9.430257   9.796716   8.711310
    29  H    1.077340   2.165983   8.796463   8.760101   7.440163
    30  H    7.714588   6.389901   1.096895   2.200341   2.815055
    31  H    9.080011   7.776788   1.094250   2.176135   3.467449
    32  H    7.527565   6.267959   1.096678   2.200251   2.810543
    33  H    8.879071   7.552331   2.177769   1.099191   2.141379
    34  H    8.725762   7.457122   2.177128   1.099041   2.140302
    35  H    5.271584   3.942687   2.816959   3.020219   2.212000
    36  H    8.082039   6.918151   4.370089   2.893312   2.156476
    37  H    6.260882   5.316076   5.814854   4.699587   3.302051
    38  H    7.140618   6.682105   7.529883   6.931925   6.117070
    39  H    6.357598   6.120332   7.975063   7.688205   6.854114
    40  H    7.794096   7.609879   9.160109   8.658434   7.847650
    41  H    6.164035   6.303206   9.662865   9.173160   8.044206
    42  H    6.966543   6.851387   9.310853   8.564622   7.442063
    43  H    4.514944   3.868724   5.976480   5.673143   4.587726
    44  H    5.337449   5.465859   9.551370   8.845133   7.451986
    45  H    3.820996   3.754774   8.421657   7.818126   6.325776
    46  O    3.835968   2.658754   5.359153   5.351017   4.199352
    47  H    3.627323   2.649537   6.081526   6.212974   5.133674
    48  H    4.800718   3.617382   4.993552   4.883260   3.802797
    49  Ni   3.052128   1.910504   5.637297   5.399228   4.032563
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205218   0.000000
    13  C    2.215686   1.368712   0.000000
    14  N    1.409862   2.208397   1.343847   0.000000
    15  C    6.543431   6.617501   6.112744   6.056120   0.000000
    16  C    6.628077   6.653267   5.871631   5.838224   1.542534
    17  C    5.478497   5.677627   4.719188   4.552353   2.555293
    18  C    4.216568   4.775416   3.855895   3.416303   3.106245
    19  N    5.851037   5.961195   4.793080   4.681030   3.873709
    20  C    5.011658   5.345279   4.058133   3.755934   4.797914
    21  N    3.869269   4.552480   3.380516   2.783368   4.466497
    22  H    7.269245   9.466121   9.113865   7.790739   9.956308
    23  H    5.951764   8.146804   7.762926   6.435540   9.563569
    24  H    5.704251   7.870056   7.551502   6.257492   8.349736
    25  H    7.504279   9.596482   8.908624   7.578676   9.704059
    26  H    7.305107   9.358707   8.720654   7.423350   8.524367
    27  H    3.722029   5.844436   5.294443   3.952530   7.355884
    28  H    7.350063   9.081557   8.082853   6.908864   8.053089
    29  H    6.167774   7.451790   6.255692   5.308246   6.772696
    30  H    2.955616   4.167642   4.871415   4.322072   8.839537
    31  H    4.071837   4.730262   5.731957   5.443317   9.046161
    32  H    2.950961   4.160027   4.860816   4.314041   7.551754
    33  H    3.309831   2.897458   4.112928   4.322769   8.717995
    34  H    3.311228   2.891354   4.106203   4.320925   7.434793
    35  H    1.076520   3.259846   3.238880   2.186470   6.857020
    36  H    3.188152   1.015059   2.121233   3.181964   7.011391
    37  H    3.264783   2.169636   1.077628   2.165233   6.101437
    38  H    5.952829   5.805605   5.463027   5.554454   1.096799
    39  H    6.373977   6.797353   6.308373   6.027045   1.097032
    40  H    7.578952   7.547002   7.104835   7.118805   1.094346
    41  H    7.449026   7.644109   6.792273   6.641342   2.169535
    42  H    7.104873   6.796562   6.033804   6.229716   2.169811
    43  H    3.849863   4.617385   3.956249   3.409235   3.005135
    44  H    6.798725   6.747262   5.572143   5.581163   4.314235
    45  H    5.450857   5.741950   4.386015   4.116802   5.847405
    46  O    2.988048   4.557279   3.791717   2.658129   7.903893
    47  H    3.911270   5.527560   4.743926   3.617187   8.562744
    48  H    2.809779   4.146576   3.555682   2.628513   8.380367
    49  Ni   2.793781   4.110109   3.050486   1.908110   6.036462
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506793   0.000000
    18  C    2.655049   1.388815   0.000000
    19  N    2.548477   1.403470   2.213316   0.000000
    20  C    3.697090   2.264266   2.221454   1.365085   0.000000
    21  N    3.762263   2.273199   1.404089   2.205306   1.347429
    22  H   10.137397   9.201299   8.044264   9.624861   8.848083
    23  H    9.607630   8.488508   7.248708   8.768889   7.821349
    24  H    8.601769   7.677798   6.464461   8.212588   7.487917
    25  H    9.514112   8.461950   7.484563   8.571560   7.733996
    26  H    8.508655   7.656233   6.734134   8.005786   7.396939
    27  H    7.288654   6.068711   4.778256   6.334309   5.366140
    28  H    7.504824   6.484555   5.868585   6.349390   5.677548
    29  H    5.893737   4.651471   4.199930   4.142664   3.312054
    30  H    9.239662   8.236430   6.923554   8.750841   7.918283
    31  H    9.691264   8.908261   7.677249   9.610427   8.968047
    32  H    8.180600   7.386269   6.114547   8.151580   7.549157
    33  H    9.086168   8.197205   7.104563   8.655601   7.969052
    34  H    8.029227   7.361803   6.337183   8.064805   7.614418
    35  H    7.011900   5.863390   4.509566   6.295087   5.419223
    36  H    7.081899   6.235874   5.484394   6.512593   6.014542
    37  H    5.645865   4.512109   3.932738   4.356871   3.700137
    38  H    2.196313   2.843162   3.123729   4.143518   4.913856
    39  H    2.197476   2.848980   3.047586   4.218239   4.962940
    40  H    2.171767   3.486552   4.183191   4.698858   5.748854
    41  H    1.099890   2.134752   3.296619   2.881142   4.082664
    42  H    1.099766   2.134347   3.374126   2.778751   4.031336
    43  H    3.098998   2.226475   1.076687   3.269867   3.243283
    44  H    2.824766   2.153133   3.195432   1.014900   2.119217
    45  H    4.669696   3.299405   3.270479   2.167159   1.078401
    46  O    7.507933   6.061946   4.892948   5.881565   4.613888
    47  H    8.106966   6.648100   5.522133   6.382587   5.082253
    48  H    8.028805   6.599825   5.438103   6.420098   5.164978
    49  Ni   5.568610   4.120319   2.972901   4.030200   2.866543
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.816105   0.000000
    23  H    6.790542   1.766540   0.000000
    24  H    6.348907   1.767320   1.786978   0.000000
    25  H    6.997573   2.495037   2.542420   3.097524   0.000000
    26  H    6.570882   2.496348   3.097215   2.535468   1.761346
    27  H    4.253879   3.906558   2.608484   2.591409   3.784279
    28  H    5.339113   5.056778   4.756900   4.760583   2.950147
    29  H    3.335187   6.767923   5.936010   5.923973   5.003838
    30  H    6.714437   7.185652   5.985444   5.887741   8.235598
    31  H    7.743552   8.257250   7.310307   6.911794   9.572534
    32  H    6.262174   7.019495   6.126704   5.499483   8.187294
    33  H    6.962871   9.517280   8.251351   8.070253  10.282994
    34  H    6.540921   9.398017   8.356910   7.799638  10.249865
    35  H    4.181206   6.244076   4.950109   4.700980   6.650152
    36  H    5.346313  10.443596   9.132952   8.838303  10.611212
    37  H    3.384049   9.898623   8.544932   8.360444   9.478100
    38  H    4.451044  10.079875   9.574752   8.397046   9.989965
    39  H    4.430676   9.053382   8.790988   7.479580   8.896417
    40  H    5.523724  10.819517  10.527942   9.240720  10.597344
    41  H    4.289058  10.232741   9.828322   8.801888   9.456475
    42  H    4.318199  11.146998  10.534260   9.591147  10.486325
    43  H    2.179206   7.546009   6.845345   5.882045   7.311005
    44  H    3.180294  10.509979   9.675422   9.146375   9.328524
    45  H    2.171056   9.188234   8.054682   7.947674   7.874414
    46  O    3.815980   6.338063   4.718495   5.229880   5.768113
    47  H    4.394944   5.980959   4.322394   5.111246   5.186673
    48  H    4.395959   6.965543   5.291486   5.860712   6.585172
    49  Ni   1.888624   6.739773   5.430409   5.355797   6.052700
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.766703   0.000000
    28  H    2.958239   4.217242   0.000000
    29  H    4.987681   4.249246   2.560899   0.000000
    30  H    8.158697   4.860396   9.059812   8.511198   0.000000
    31  H    9.268996   6.256302  10.393528   9.859527   1.766028
    32  H    7.728836   4.801769   8.807543   8.315164   1.787150
    33  H   10.132729   6.608163  10.566902   9.456424   2.538005
    34  H    9.799939   6.570955  10.360633   9.289491   3.097108
    35  H    6.462351   2.889930   6.820710   6.000717   2.595548
    36  H   10.354911   6.856001  10.056282   8.346811   4.761788
    37  H    9.307770   6.022818   8.356180   6.283729   5.932623
    38  H    8.879679   7.289840   8.535661   7.162180   8.171482
    39  H    7.619426   6.741955   7.398803   6.426941   8.508323
    40  H    9.335458   8.391321   8.901791   7.695698   9.787970
    41  H    8.397941   7.644647   7.261580   5.802666  10.048373
    42  H    9.548531   8.134034   8.409649   6.605057   9.776248
    43  H    6.426161   4.459298   6.056952   4.769530   6.300279
    44  H    8.782926   7.280847   6.927685   4.676450   9.719646
    45  H    7.762096   5.689414   5.761523   3.232629   8.324569
    46  O    6.181413   2.696238   5.545046   4.417861   4.769871
    47  H    5.845764   2.716378   5.111634   4.247226   5.395574
    48  H    7.037823   3.429702   6.514345   5.333808   4.343145
    49  Ni   5.980779   2.887743   5.064681   3.446337   5.406075
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.766932   0.000000
    33  H    2.496907   3.097618   0.000000
    34  H    2.494078   2.540177   1.760736   0.000000
    35  H    3.894680   2.581096   3.774152   3.769311   0.000000
    36  H    5.060941   4.757648   2.961769   2.958426   4.217961
    37  H    6.767961   5.919852   5.006302   4.996893   4.250345
    38  H    8.266219   6.877565   7.841591   6.508626   6.365981
    39  H    8.743739   7.156594   8.691303   7.399051   6.517155
    40  H    9.876604   8.425231   9.591560   8.222796   7.896577
    41  H   10.558457   8.981871  10.059534   9.016523   7.737644
    42  H   10.178565   8.771076   9.351948   8.317319   7.620603
    43  H    6.920053   5.298920   6.624678   5.701618   4.019623
    44  H   10.567041   9.136213   9.515888   8.934449   7.280922
    45  H    9.502159   8.164989   8.360963   8.210984   5.867398
    46  O    6.397369   5.329412   5.752052   6.222777   2.806785
    47  H    7.082670   6.030360   6.587434   7.114634   3.585075
    48  H    5.993869   5.160637   5.123473   5.827904   2.792587
    49  Ni   6.730018   5.356757   6.034998   5.997807   2.886283
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563396   0.000000
    38  H    6.115400   5.499010   0.000000
    39  H    7.306700   6.450735   1.782696   0.000000
    40  H    7.859910   7.048841   1.769227   1.766450   0.000000
    41  H    8.120617   6.557366   3.091894   2.533150   2.486318
    42  H    7.088997   5.644222   2.536000   3.092758   2.484705
    43  H    5.352842   4.283846   2.879596   2.701259   4.087147
    44  H    7.215521   4.996360   4.670640   4.788189   4.968276
    45  H    6.392229   3.913691   5.956895   6.031100   6.769741
    46  O    5.504875   4.345089   7.660374   7.641665   8.998102
    47  H    6.466701   5.231683   8.407636   8.241067   9.651871
    48  H    5.028486   4.156368   8.023418   8.187473   9.470854
    49  Ni   5.064225   3.443637   5.871602   5.832382   7.126914
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760509   0.000000
    43  H    3.770705   3.906042   0.000000
    44  H    2.953966   2.766485   4.227854   0.000000
    45  H    4.975848   4.894137   4.253668   2.562676   0.000000
    46  O    8.040713   8.067052   4.975135   6.731388   4.553612
    47  H    8.540926   8.708458   5.641368   7.189141   4.906127
    48  H    8.650974   8.506678   5.487743   7.253045   5.071106
    49  Ni   6.103804   6.149457   3.206454   4.943774   3.123394
                   46         47         48         49
    46  O    0.000000
    47  H    0.975984   0.000000
    48  H    0.976288   1.635680   0.000000
    49  Ni   1.944151   2.594424   2.594210   0.000000
 Stoichiometry    C15H26N6NiO(2+)
 Framework group  C1[X(C15H26N6NiO)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.600278    2.028549    1.864096
      2          6           0       -4.994069    0.643098    1.297223
      3          6           0       -3.903700    0.051973    0.444884
      4          6           0       -2.655894    0.552178    0.127846
      5          7           0       -3.962494   -1.192421   -0.203677
      6          6           0       -2.790865   -1.419310   -0.872467
      7          7           0       -1.972839   -0.367206   -0.695184
      8          6           0        1.928547    4.539679    1.747237
      9          6           0        3.114407    3.887793    0.995845
     10          6           0        2.676653    2.703889    0.177550
     11          6           0        1.417972    2.158061    0.016034
     12          7           0        3.516852    1.897504   -0.608302
     13          6           0        2.781079    0.910642   -1.206729
     14          7           0        1.493335    1.045800   -0.847045
     15          6           0        2.472949   -3.636371    2.867012
     16          6           0        2.140238   -4.261978    1.496856
     17          6           0        1.520192   -3.296202    0.520512
     18          6           0        1.051141   -1.995023    0.645932
     19          7           0        1.297866   -3.631090   -0.824163
     20          6           0        0.722697   -2.576583   -1.472739
     21          7           0        0.561059   -1.564900   -0.597563
     22          1           0       -5.417328    2.423211    2.475768
     23          1           0       -4.411035    2.752146    1.061612
     24          1           0       -3.711574    1.961633    2.503532
     25          1           0       -5.917539    0.734870    0.708141
     26          1           0       -5.220595   -0.040894    2.127576
     27          1           0       -2.217811    1.483986    0.440543
     28          1           0       -4.755759   -1.825382   -0.185584
     29          1           0       -2.578263   -2.307223   -1.444371
     30          1           0        1.169684    4.915704    1.050165
     31          1           0        2.286410    5.392069    2.332683
     32          1           0        1.458658    3.834985    2.443882
     33          1           0        3.590889    4.633176    0.343473
     34          1           0        3.879337    3.573478    1.719710
     35          1           0        0.496040    2.476842    0.471352
     36          1           0        4.516863    2.029429   -0.721961
     37          1           0        3.187811    0.155604   -1.859237
     38          1           0        3.190850   -2.812891    2.769708
     39          1           0        1.572642   -3.260676    3.368787
     40          1           0        2.920504   -4.392455    3.519412
     41          1           0        1.456493   -5.111082    1.642706
     42          1           0        3.058014   -4.676440    1.054822
     43          1           0        1.038050   -1.365695    1.519448
     44          1           0        1.536662   -4.520591   -1.250528
     45          1           0        0.459233   -2.571532   -2.518450
     46          8           0       -0.858332    1.739368   -1.873824
     47          1           0       -1.769089    1.789227   -2.221070
     48          1           0       -0.267592    2.438005   -2.214518
     49         28           0       -0.160992    0.118549   -1.057501
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2043328      0.1807030      0.1213826
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       91 beta electrons
       nuclear repulsion energy      2236.0766207198 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13282 LenP2D=   52542.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.42D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Ni_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998    0.001043   -0.001841    0.000465 Ang=   0.25 deg.
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1159.76609703     A.U. after   15 cycles
            NFock= 15  Conv=0.43D-08     -V/T= 2.0636
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13282 LenP2D=   52542.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000027826    0.000189691    0.000070836
      3        6           0.000123806   -0.000112147    0.000044351
      4        6          -0.000349678    0.000093705   -0.000259951
      5        7           0.000048243   -0.000064672    0.000253823
      6        6           0.000038324    0.000410184   -0.000222949
      7        7           0.000165427   -0.000300132    0.000209080
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000081352   -0.000091525    0.000108838
     10        6           0.000098547    0.000005559   -0.000396263
     11        6           0.000116647   -0.000125781    0.000369863
     12        7          -0.000151778    0.000019774    0.000269090
     13        6           0.000297120   -0.000147188    0.000043832
     14        7          -0.000321515    0.000279869   -0.000093985
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000023727   -0.000021365    0.000025912
     17        6          -0.000140263   -0.000050840    0.000135187
     18        6           0.000170647    0.000126514   -0.000127361
     19        7          -0.000072644    0.000073259   -0.000142138
     20        6           0.000003301   -0.000128153   -0.000083877
     21        7           0.000076051    0.000036283    0.000466898
     22        1           0.000026013   -0.000001195    0.000018742
     23        1          -0.000034978    0.000036210   -0.000050573
     24        1           0.000013614    0.000008220    0.000049089
     25        1          -0.000060935    0.000031517   -0.000090412
     26        1          -0.000046488   -0.000097052   -0.000019724
     27        1          -0.000006366    0.000036788    0.000112343
     28        1           0.000045148   -0.000006741   -0.000023148
     29        1          -0.000052832   -0.000080312   -0.000081502
     30        1          -0.000060256   -0.000110070   -0.000046808
     31        1           0.000008307    0.000017487    0.000044145
     32        1           0.000041070   -0.000110461    0.000142438
     33        1          -0.000035962    0.000086968   -0.000059877
     34        1           0.000141047    0.000064462    0.000080501
     35        1          -0.000165535    0.000021079   -0.000160801
     36        1          -0.000028910   -0.000006804   -0.000096926
     37        1          -0.000021494    0.000026316   -0.000069781
     38        1          -0.000004548    0.000013242    0.000016490
     39        1          -0.000011494   -0.000001215    0.000000840
     40        1          -0.000000045   -0.000000055   -0.000011199
     41        1           0.000001873   -0.000017746    0.000003066
     42        1          -0.000026333   -0.000003521   -0.000015254
     43        1           0.000002067    0.000034506    0.000008409
     44        1           0.000014558    0.000002343    0.000020100
     45        1          -0.000000729    0.000072921   -0.000010469
     46        8           0.000117895    0.000502392    0.000318592
     47        1          -0.000047066   -0.000011207    0.000087521
     48        1           0.000133246   -0.000385248   -0.000178052
     49       28          -0.000110345   -0.000373745   -0.000526283
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000526283 RMS     0.000145458

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000338475 RMS     0.000064729
 Search for a local minimum.
 Step number  20 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   17   18   19   20
 DE= -4.00D-05 DEPred=-4.04D-05 R= 9.90D-01
 TightC=F SS=  1.41D+00  RLast= 1.14D-01 DXNew= 5.0454D+00 3.4082D-01
 Trust test= 9.90D-01 RLast= 1.14D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00174   0.00194   0.00230   0.00237   0.00248
     Eigenvalues ---    0.00587   0.00730   0.00970   0.01140   0.01314
     Eigenvalues ---    0.01396   0.01411   0.01454   0.01554   0.01674
     Eigenvalues ---    0.01808   0.01844   0.01860   0.01871   0.01933
     Eigenvalues ---    0.01986   0.02036   0.02063   0.02141   0.02210
     Eigenvalues ---    0.02252   0.02302   0.02346   0.02628   0.02731
     Eigenvalues ---    0.03434   0.03926   0.03947   0.04094   0.04269
     Eigenvalues ---    0.04598   0.05281   0.05304   0.05315   0.05374
     Eigenvalues ---    0.05387   0.05468   0.05574   0.05595   0.05618
     Eigenvalues ---    0.06410   0.08638   0.09303   0.09368   0.09597
     Eigenvalues ---    0.10728   0.11987   0.12093   0.12658   0.12984
     Eigenvalues ---    0.13012   0.13559   0.14234   0.15938   0.15960
     Eigenvalues ---    0.15986   0.15998   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16003   0.16006
     Eigenvalues ---    0.16012   0.16033   0.16040   0.16050   0.16082
     Eigenvalues ---    0.16151   0.16239   0.17057   0.21692   0.22141
     Eigenvalues ---    0.22647   0.22796   0.22846   0.23260   0.23368
     Eigenvalues ---    0.23741   0.24234   0.24754   0.24817   0.25206
     Eigenvalues ---    0.25342   0.27448   0.27770   0.28022   0.31749
     Eigenvalues ---    0.32156   0.32208   0.33704   0.33717   0.33753
     Eigenvalues ---    0.33841   0.33856   0.33986   0.34021   0.34023
     Eigenvalues ---    0.34073   0.34103   0.34167   0.34238   0.34262
     Eigenvalues ---    0.34375   0.35483   0.36052   0.36198   0.36242
     Eigenvalues ---    0.36333   0.36360   0.36947   0.39090   0.39536
     Eigenvalues ---    0.40416   0.42653   0.42862   0.43212   0.45272
     Eigenvalues ---    0.45423   0.45571   0.45588   0.45630   0.45937
     Eigenvalues ---    0.49537   0.49879   0.50620   0.52928   0.53824
     Eigenvalues ---    0.54395   0.54581   0.554781000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    20   19   18   17   16
 RFO step:  Lambda=-3.63048367D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    0.92302    0.29464   -0.30021    0.03386    0.04869
 Iteration  1 RMS(Cart)=  0.00840698 RMS(Int)=  0.00003102
 Iteration  2 RMS(Cart)=  0.00005401 RMS(Int)=  0.00000735
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000735
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39524  -0.00006   0.00000   0.00000   0.00000  -6.39524
    Y1       -5.00425   0.00008   0.00000   0.00000   0.00000  -5.00425
    Z1        5.81252   0.00001   0.00000   0.00000   0.00000   5.81252
    X8       -3.86641  -0.00004   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95291  -0.00014   0.00000   0.00000   0.00000   7.95291
    Z8        5.10348   0.00011   0.00000   0.00000   0.00000   5.10348
   X15        9.87686   0.00000   0.00000   0.00000   0.00000   9.87686
   Y15        0.52826   0.00000   0.00000   0.00000   0.00000   0.52826
   Z15        4.60240   0.00001   0.00000   0.00000   0.00000   4.60240
    R1        2.92504  -0.00006   0.00026  -0.00037  -0.00011   2.92493
    R2        2.06791   0.00000  -0.00003   0.00002  -0.00001   2.06790
    R3        2.07301   0.00007  -0.00012   0.00024   0.00011   2.07312
    R4        2.07281   0.00004  -0.00012   0.00006  -0.00006   2.07274
    R5        2.84391  -0.00004   0.00003  -0.00010  -0.00008   2.84383
    R6        2.07718   0.00006  -0.00016   0.00021   0.00005   2.07724
    R7        2.07753   0.00001  -0.00020   0.00009  -0.00011   2.07742
    R8        2.61011   0.00003  -0.00003   0.00005   0.00002   2.61012
    R9        2.65411   0.00001  -0.00020   0.00005  -0.00015   2.65396
   R10        2.66526   0.00006   0.00000   0.00013   0.00012   2.66538
   R11        2.03351   0.00008  -0.00022   0.00025   0.00003   2.03354
   R12        2.58518   0.00013   0.00000   0.00022   0.00023   2.58541
   R13        1.91808   0.00001  -0.00010   0.00005  -0.00005   1.91804
   R14        2.54062  -0.00022  -0.00030  -0.00025  -0.00055   2.54008
   R15        2.03588   0.00004  -0.00014   0.00012  -0.00002   2.03586
   R16        3.61033  -0.00005   0.00045  -0.00099  -0.00054   3.60979
   R17        2.92499   0.00002  -0.00020  -0.00021  -0.00041   2.92459
   R18        2.07283   0.00011  -0.00086   0.00050  -0.00036   2.07247
   R19        2.06783   0.00004  -0.00003   0.00009   0.00006   2.06789
   R20        2.07242   0.00018  -0.00068   0.00053  -0.00016   2.07226
   R21        2.84268   0.00008   0.00002   0.00017   0.00019   2.84287
   R22        2.07717   0.00011  -0.00091   0.00051  -0.00040   2.07677
   R23        2.07689   0.00017  -0.00090   0.00068  -0.00022   2.07667
   R24        2.61049   0.00000   0.00004  -0.00008  -0.00004   2.61044
   R25        2.65488  -0.00013   0.00006  -0.00029  -0.00024   2.65465
   R26        2.66425   0.00000  -0.00016   0.00011  -0.00005   2.66420
   R27        2.03433   0.00000  -0.00006  -0.00006  -0.00012   2.03421
   R28        2.58649   0.00007  -0.00027   0.00025  -0.00002   2.58647
   R29        1.91818   0.00000  -0.00002   0.00000  -0.00002   1.91816
   R30        2.53950   0.00001  -0.00003   0.00000  -0.00003   2.53948
   R31        2.03642   0.00004  -0.00006   0.00006   0.00000   2.03642
   R32        3.60581   0.00007  -0.00041   0.00027  -0.00014   3.60567
   R33        2.91497   0.00000  -0.00008   0.00003  -0.00005   2.91492
   R34        2.07265   0.00001   0.00000   0.00004   0.00004   2.07269
   R35        2.07309   0.00001   0.00001   0.00000   0.00001   2.07310
   R36        2.06801   0.00000  -0.00002   0.00001  -0.00001   2.06800
   R37        2.84743  -0.00001   0.00006   0.00004   0.00010   2.84753
   R38        2.07849   0.00002  -0.00002   0.00005   0.00003   2.07852
   R39        2.07826  -0.00001  -0.00002  -0.00001  -0.00004   2.07822
   R40        2.62448  -0.00013   0.00001  -0.00012  -0.00012   2.62436
   R41        2.65217   0.00009   0.00000   0.00012   0.00012   2.65229
   R42        2.65334  -0.00003   0.00012   0.00002   0.00013   2.65348
   R43        2.03464   0.00002  -0.00004   0.00004   0.00001   2.03465
   R44        2.57964  -0.00008  -0.00009  -0.00010  -0.00018   2.57945
   R45        1.91788   0.00000   0.00000   0.00000   0.00000   1.91788
   R46        2.54627   0.00005   0.00005   0.00003   0.00008   2.54636
   R47        2.03788   0.00000  -0.00002   0.00000  -0.00001   2.03787
   R48        3.56898   0.00003  -0.00072   0.00089   0.00017   3.56915
   R49        1.84434   0.00002  -0.00014  -0.00004  -0.00017   1.84417
   R50        1.84492  -0.00034  -0.00035  -0.00029  -0.00064   1.84428
   R51        3.67391  -0.00024   0.00230  -0.00151   0.00079   3.67470
    A1        1.91513  -0.00001   0.00012  -0.00027  -0.00015   1.91498
    A2        1.94592   0.00000  -0.00007   0.00023   0.00016   1.94608
    A3        1.94445   0.00001   0.00024  -0.00033  -0.00009   1.94436
    A4        1.87529   0.00002  -0.00033   0.00019  -0.00013   1.87516
    A5        1.87663  -0.00002   0.00006  -0.00002   0.00003   1.87666
    A6        1.90384   0.00001  -0.00004   0.00021   0.00017   1.90401
    A7        1.95484   0.00004  -0.00013   0.00019   0.00005   1.95489
    A8        1.91269   0.00002  -0.00012  -0.00029  -0.00041   1.91228
    A9        1.90995  -0.00004   0.00022   0.00018   0.00040   1.91035
   A10        1.91555  -0.00008  -0.00035  -0.00044  -0.00079   1.91476
   A11        1.90994   0.00004   0.00035   0.00040   0.00076   1.91069
   A12        1.85836   0.00000   0.00004  -0.00004   0.00000   1.85836
   A13        2.26830  -0.00008   0.00000  -0.00035  -0.00035   2.26794
   A14        2.18857   0.00005   0.00006   0.00019   0.00025   2.18882
   A15        1.82626   0.00002  -0.00005   0.00018   0.00013   1.82639
   A16        1.91282  -0.00010   0.00003  -0.00030  -0.00028   1.91254
   A17        2.23278   0.00000  -0.00009  -0.00011  -0.00020   2.23258
   A18        2.13752   0.00010   0.00005   0.00039   0.00045   2.13797
   A19        1.91436  -0.00001   0.00002  -0.00006  -0.00005   1.91431
   A20        2.18585   0.00005  -0.00013   0.00028   0.00015   2.18600
   A21        2.18295  -0.00004   0.00012  -0.00023  -0.00011   2.18284
   A22        1.90376  -0.00005   0.00005  -0.00012  -0.00008   1.90369
   A23        2.17150  -0.00004   0.00005  -0.00029  -0.00023   2.17126
   A24        2.20793   0.00009  -0.00010   0.00041   0.00031   2.20824
   A25        1.86753   0.00014  -0.00004   0.00033   0.00030   1.86783
   A26        1.98692   0.00006  -0.00004  -0.00074  -0.00076   1.98616
   A27        2.42036  -0.00019   0.00006   0.00088   0.00096   2.42132
   A28        1.94541   0.00002   0.00007   0.00006   0.00014   1.94555
   A29        1.91478  -0.00001   0.00007  -0.00003   0.00004   1.91481
   A30        1.94551   0.00005   0.00040  -0.00017   0.00024   1.94575
   A31        1.87467   0.00002   0.00011   0.00014   0.00025   1.87492
   A32        1.90450  -0.00004   0.00001  -0.00012  -0.00011   1.90439
   A33        1.87634  -0.00004  -0.00071   0.00014  -0.00057   1.87576
   A34        1.95259  -0.00005   0.00092  -0.00065   0.00026   1.95285
   A35        1.91200   0.00005   0.00026  -0.00007   0.00018   1.91219
   A36        1.91128   0.00000  -0.00018   0.00010  -0.00008   1.91120
   A37        1.91451   0.00000  -0.00026  -0.00003  -0.00029   1.91423
   A38        1.91319   0.00002  -0.00064   0.00054  -0.00010   1.91309
   A39        1.85785  -0.00001  -0.00015   0.00016   0.00001   1.85786
   A40        2.26494  -0.00012  -0.00026  -0.00035  -0.00061   2.26433
   A41        2.19196   0.00004   0.00014   0.00032   0.00046   2.19242
   A42        1.82629   0.00008   0.00012   0.00003   0.00015   1.82643
   A43        1.91197  -0.00010  -0.00028   0.00002  -0.00025   1.91171
   A44        2.23174   0.00008  -0.00001   0.00014   0.00013   2.23187
   A45        2.13923   0.00003   0.00029  -0.00013   0.00017   2.13940
   A46        1.91444   0.00003  -0.00002   0.00010   0.00008   1.91452
   A47        2.18611   0.00004   0.00010   0.00011   0.00022   2.18633
   A48        2.18261  -0.00007  -0.00009  -0.00021  -0.00030   2.18230
   A49        1.90243  -0.00010  -0.00010  -0.00014  -0.00024   1.90219
   A50        2.17368   0.00004   0.00013   0.00006   0.00019   2.17387
   A51        2.20708   0.00007  -0.00004   0.00008   0.00004   2.20712
   A52        1.86964   0.00010   0.00026   0.00000   0.00025   1.86990
   A53        1.98728  -0.00006   0.00011   0.00019   0.00028   1.98757
   A54        2.42250  -0.00004  -0.00043  -0.00052  -0.00095   2.42155
   A55        1.94645   0.00003  -0.00005   0.00017   0.00012   1.94657
   A56        1.94783  -0.00001  -0.00005  -0.00001  -0.00005   1.94777
   A57        1.91510  -0.00002   0.00005  -0.00011  -0.00006   1.91504
   A58        1.89718  -0.00001  -0.00003  -0.00003  -0.00006   1.89712
   A59        1.87961   0.00000   0.00008  -0.00006   0.00003   1.87964
   A60        1.87503   0.00001   0.00000   0.00003   0.00003   1.87507
   A61        1.98707   0.00000   0.00000   0.00027   0.00027   1.98734
   A62        1.90646   0.00000  -0.00013   0.00003  -0.00010   1.90636
   A63        1.90696   0.00002   0.00015  -0.00001   0.00014   1.90710
   A64        1.90172   0.00000  -0.00006  -0.00005  -0.00010   1.90162
   A65        1.90130  -0.00002   0.00002  -0.00026  -0.00024   1.90105
   A66        1.85578   0.00000   0.00001   0.00001   0.00001   1.85579
   A67        2.31988  -0.00001   0.00005   0.00022   0.00027   2.32014
   A68        2.13301  -0.00002  -0.00012  -0.00023  -0.00035   2.13266
   A69        1.83028   0.00003   0.00007   0.00001   0.00009   1.83037
   A70        1.90171  -0.00002  -0.00008  -0.00005  -0.00013   1.90158
   A71        2.24592   0.00000   0.00012   0.00006   0.00018   2.24610
   A72        2.13555   0.00001  -0.00004  -0.00001  -0.00005   2.13550
   A73        1.91520  -0.00001  -0.00002   0.00003   0.00001   1.91521
   A74        2.18263  -0.00002   0.00003  -0.00013  -0.00010   2.18252
   A75        2.18533   0.00003  -0.00001   0.00010   0.00009   2.18542
   A76        1.89858  -0.00004   0.00004  -0.00008  -0.00004   1.89854
   A77        2.17399   0.00004   0.00004   0.00012   0.00016   2.17415
   A78        2.21056   0.00001  -0.00008  -0.00005  -0.00013   2.21043
   A79        1.87900   0.00004  -0.00002   0.00008   0.00007   1.87907
   A80        2.24232   0.00018   0.00019   0.00077   0.00095   2.24326
   A81        2.16150  -0.00022  -0.00016  -0.00087  -0.00103   2.16047
   A82        1.98661  -0.00005   0.00007  -0.00024  -0.00010   1.98650
   A83        2.12551  -0.00001   0.00044   0.00062   0.00112   2.12662
   A84        2.12478   0.00004  -0.00019  -0.00026  -0.00039   2.12439
   A85        2.75148  -0.00004  -0.00011   0.00144   0.00133   2.75281
   A86        1.66067  -0.00003  -0.00103  -0.00064  -0.00167   1.65900
   A87        1.52221  -0.00002   0.00054  -0.00052   0.00001   1.52223
   A88        1.64570   0.00001   0.00060   0.00021   0.00081   1.64651
   A89        1.52294  -0.00002  -0.00019   0.00052   0.00032   1.52326
   A90        2.95427   0.00019   0.00038   0.00050   0.00088   2.95515
    D1        3.14112  -0.00003  -0.00112   0.00041  -0.00071   3.14041
    D2        1.01087   0.00003  -0.00050   0.00105   0.00055   1.01142
    D3       -1.02084   0.00003  -0.00061   0.00117   0.00056  -1.02028
    D4        1.06565  -0.00004  -0.00076   0.00020  -0.00055   1.06510
    D5       -1.06460   0.00001  -0.00013   0.00084   0.00071  -1.06389
    D6       -3.09631   0.00002  -0.00024   0.00096   0.00072  -3.09560
    D7       -1.06585  -0.00005  -0.00082   0.00000  -0.00082  -1.06667
    D8        3.08708   0.00000  -0.00020   0.00064   0.00044   3.08752
    D9        1.05537   0.00001  -0.00031   0.00076   0.00045   1.05582
   D10        0.01118  -0.00010  -0.00529  -0.00720  -0.01249  -0.00131
   D11        3.13901  -0.00006  -0.00459  -0.00523  -0.00982   3.12919
   D12        2.13980  -0.00009  -0.00578  -0.00775  -0.01353   2.12627
   D13       -1.01556  -0.00006  -0.00508  -0.00578  -0.01087  -1.02642
   D14       -2.11004  -0.00011  -0.00573  -0.00783  -0.01355  -2.12360
   D15        1.01778  -0.00008  -0.00503  -0.00586  -0.01088   1.00690
   D16        3.13060   0.00001   0.00022   0.00154   0.00175   3.13236
   D17        0.00086   0.00007   0.00131   0.00332   0.00462   0.00548
   D18        0.00061  -0.00002  -0.00037  -0.00012  -0.00049   0.00012
   D19       -3.12914   0.00004   0.00072   0.00166   0.00237  -3.12677
   D20       -3.12599  -0.00005  -0.00040  -0.00261  -0.00301  -3.12900
   D21        0.02293  -0.00001  -0.00042  -0.00092  -0.00134   0.02158
   D22        0.00470  -0.00003   0.00015  -0.00106  -0.00090   0.00380
   D23       -3.12957   0.00002   0.00014   0.00063   0.00077  -3.12880
   D24       -0.00572   0.00006   0.00047   0.00125   0.00172  -0.00400
   D25       -3.03509   0.00004   0.00029  -0.00196  -0.00169  -3.03678
   D26        3.12480   0.00000  -0.00056  -0.00041  -0.00096   3.12384
   D27        0.09543  -0.00001  -0.00073  -0.00363  -0.00438   0.09105
   D28       -0.00852   0.00007   0.00014   0.00189   0.00203  -0.00649
   D29        3.13300   0.00006  -0.00043   0.00219   0.00175   3.13475
   D30        3.12577   0.00002   0.00015   0.00021   0.00036   3.12613
   D31       -0.01590   0.00002  -0.00042   0.00051   0.00008  -0.01581
   D32        0.00861  -0.00007  -0.00036  -0.00190  -0.00227   0.00634
   D33        2.99445  -0.00001  -0.00008   0.00237   0.00228   2.99673
   D34       -3.13290  -0.00007   0.00022  -0.00221  -0.00198  -3.13488
   D35       -0.14706  -0.00001   0.00051   0.00207   0.00256  -0.14450
   D36        0.27150   0.00003   0.00352  -0.00221   0.00130   0.27281
   D37        2.27216  -0.00007   0.00234  -0.00160   0.00073   2.27289
   D38       -1.05260   0.00011   0.00262  -0.00134   0.00128  -1.05133
   D39       -2.70719  -0.00004   0.00323  -0.00676  -0.00352  -2.71071
   D40       -0.70653  -0.00014   0.00206  -0.00614  -0.00409  -0.71062
   D41        2.25190   0.00004   0.00233  -0.00589  -0.00355   2.24835
   D42       -1.07145   0.00002   0.00023   0.00466   0.00489  -1.06656
   D43        1.05550   0.00002   0.00069   0.00414   0.00483   1.06033
   D44        3.08697   0.00004   0.00055   0.00435   0.00490   3.09187
   D45        3.13758  -0.00001   0.00000   0.00447   0.00447  -3.14113
   D46       -1.01866  -0.00001   0.00046   0.00395   0.00441  -1.01425
   D47        1.01282   0.00001   0.00033   0.00415   0.00448   1.01730
   D48        1.06129   0.00002   0.00059   0.00443   0.00502   1.06630
   D49       -3.09495   0.00001   0.00105   0.00390   0.00495  -3.09000
   D50       -1.06348   0.00003   0.00091   0.00411   0.00502  -1.05845
   D51        0.00519   0.00003   0.00374   0.00184   0.00558   0.01077
   D52       -3.13372   0.00005   0.00376   0.00234   0.00610  -3.12762
   D53       -2.12031   0.00001   0.00298   0.00239   0.00537  -2.11494
   D54        1.02396   0.00003   0.00300   0.00289   0.00589   1.02985
   D55        2.12886   0.00001   0.00368   0.00191   0.00558   2.13445
   D56       -1.01005   0.00003   0.00370   0.00240   0.00611  -1.00395
   D57       -3.13862   0.00003   0.00049   0.00113   0.00162  -3.13700
   D58       -0.02094   0.00011   0.00115   0.00266   0.00381  -0.01713
   D59        0.00072   0.00001   0.00046   0.00072   0.00118   0.00190
   D60        3.11841   0.00009   0.00113   0.00224   0.00337   3.12178
   D61        3.13597  -0.00005  -0.00088  -0.00123  -0.00212   3.13386
   D62       -0.01316  -0.00005  -0.00116  -0.00162  -0.00278  -0.01594
   D63       -0.00349  -0.00004  -0.00086  -0.00084  -0.00170  -0.00520
   D64        3.13055  -0.00004  -0.00114  -0.00123  -0.00236   3.12819
   D65        0.00231   0.00001   0.00009  -0.00035  -0.00025   0.00205
   D66        3.06873  -0.00004  -0.00063  -0.00370  -0.00434   3.06438
   D67       -3.11689  -0.00006  -0.00053  -0.00178  -0.00230  -3.11920
   D68       -0.05047  -0.00011  -0.00125  -0.00514  -0.00639  -0.05687
   D69        0.00510   0.00005   0.00096   0.00066   0.00162   0.00671
   D70       -3.13712   0.00000  -0.00091   0.00009  -0.00082  -3.13795
   D71       -3.12897   0.00004   0.00123   0.00104   0.00227  -3.12670
   D72        0.01199   0.00000  -0.00063   0.00047  -0.00017   0.01183
   D73       -0.00449  -0.00004  -0.00064  -0.00019  -0.00083  -0.00532
   D74       -3.04162   0.00004   0.00032   0.00441   0.00473  -3.03689
   D75        3.13775   0.00002   0.00127   0.00039   0.00166   3.13942
   D76        0.10062   0.00009   0.00223   0.00499   0.00722   0.10784
   D77       -0.20701   0.00003  -0.00260  -0.00108  -0.00369  -0.21070
   D78       -2.21035   0.00014  -0.00113  -0.00154  -0.00266  -2.21301
   D79        1.11695  -0.00005  -0.00156  -0.00216  -0.00372   1.11324
   D80        2.82540  -0.00004  -0.00360  -0.00590  -0.00951   2.81590
   D81        0.82206   0.00007  -0.00213  -0.00636  -0.00848   0.81358
   D82       -2.13382  -0.00012  -0.00256  -0.00697  -0.00954  -2.14335
   D83       -1.05761   0.00001   0.00068  -0.00050   0.00018  -1.05743
   D84        3.09560   0.00000   0.00085  -0.00065   0.00020   3.09580
   D85        1.07219  -0.00001   0.00083  -0.00067   0.00016   1.07235
   D86        1.06808   0.00001   0.00057  -0.00043   0.00014   1.06823
   D87       -1.06190   0.00000   0.00074  -0.00057   0.00016  -1.06173
   D88       -3.08530  -0.00001   0.00071  -0.00059   0.00012  -3.08518
   D89       -3.13877   0.00000   0.00058  -0.00046   0.00011  -3.13866
   D90        1.01443   0.00000   0.00074  -0.00061   0.00013   1.01456
   D91       -1.00898  -0.00001   0.00072  -0.00063   0.00009  -1.00889
   D92       -0.14546   0.00001   0.00042  -0.00111  -0.00069  -0.14614
   D93        3.00330  -0.00001   0.00024  -0.00177  -0.00153   3.00177
   D94        1.98714   0.00001   0.00022  -0.00092  -0.00070   1.98643
   D95       -1.14729  -0.00001   0.00004  -0.00158  -0.00155  -1.14884
   D96       -2.27838   0.00001   0.00020  -0.00108  -0.00087  -2.27925
   D97        0.87038  -0.00002   0.00002  -0.00174  -0.00172   0.86866
   D98       -3.13589   0.00005   0.00031   0.00114   0.00145  -3.13444
   D99        0.00767   0.00001  -0.00005  -0.00004  -0.00009   0.00759
   D100      -0.00058   0.00007   0.00047   0.00172   0.00219   0.00162
   D101      -3.14019   0.00003   0.00011   0.00054   0.00065  -3.13954
   D102       3.13691  -0.00003  -0.00025  -0.00083  -0.00108   3.13583
   D103      -0.01327  -0.00001   0.00018  -0.00054  -0.00037  -0.01364
   D104       0.00075  -0.00005  -0.00039  -0.00134  -0.00172  -0.00097
   D105       3.13375  -0.00003   0.00004  -0.00105  -0.00101   3.13275
   D106       0.00021  -0.00006  -0.00039  -0.00152  -0.00191  -0.00171
   D107      -3.11275  -0.00004  -0.00064  -0.00065  -0.00129  -3.11404
   D108       3.13997  -0.00002  -0.00006  -0.00043  -0.00049   3.13948
   D109       0.02702   0.00000  -0.00030   0.00044   0.00014   0.02715
   D110      -0.00065   0.00001   0.00016   0.00043   0.00059  -0.00006
   D111       3.12976  -0.00001   0.00060  -0.00066  -0.00006   3.12970
   D112      -3.13364  -0.00001  -0.00027   0.00014  -0.00013  -3.13376
   D113      -0.00323  -0.00003   0.00018  -0.00094  -0.00077  -0.00400
   D114       0.00027   0.00003   0.00014   0.00066   0.00080   0.00107
   D115       3.11487   0.00001   0.00039  -0.00013   0.00025   3.11512
   D116      -3.12984   0.00005  -0.00032   0.00178   0.00146  -3.12838
   D117      -0.01524   0.00003  -0.00007   0.00098   0.00091  -0.01433
   D118      -1.60842  -0.00002  -0.00150  -0.00524  -0.00674  -1.61516
   D119       1.17915  -0.00007  -0.00182  -0.00384  -0.00566   1.17350
   D120       2.88869   0.00001   0.00070   0.00049   0.00118   2.88987
   D121       1.56603   0.00000  -0.00179  -0.00425  -0.00604   1.55999
   D122      -1.92958  -0.00005  -0.00211  -0.00286  -0.00496  -1.93455
   D123      -0.22005   0.00004   0.00041   0.00147   0.00188  -0.21817
   D124      -0.40924   0.00006   0.00121   0.00819   0.00939  -0.39985
   D125       3.11050   0.00009   0.00141   0.00669   0.00810   3.11861
   D126       1.38954   0.00001  -0.00114   0.00243   0.00128   1.39082
   D127       3.07447   0.00015  -0.00064   0.00781   0.00717   3.08165
   D128       0.31103   0.00018  -0.00044   0.00632   0.00588   0.31692
   D129      -1.40993   0.00010  -0.00300   0.00206  -0.00094  -1.41087
         Item               Value     Threshold  Converged?
 Maximum Force            0.000338     0.000450     YES
 RMS     Force            0.000064     0.000300     YES
 Maximum Displacement     0.037417     0.001800     NO 
 RMS     Displacement     0.008406     0.001200     NO 
 Predicted change in Energy=-1.029878D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384218   -2.648136    3.075851
      2          6           0       -2.563091   -3.725284    2.326713
      3          6           0       -1.656044   -3.122030    1.288425
      4          6           0       -1.470519   -1.800238    0.933166
      5          7           0       -0.779152   -3.839236    0.458329
      6          6           0       -0.098904   -2.971876   -0.352075
      7          7           0       -0.502899   -1.717018   -0.089661
      8          6           0       -2.046015    4.208497    2.700645
      9          6           0       -1.022615    4.858788    1.738915
     10          6           0       -0.427647    3.854224    0.790220
     11          6           0       -0.674988    2.500662    0.668074
     12          7           0        0.539899    4.128452   -0.190626
     13          6           0        0.855925    2.977871   -0.861176
     14          7           0        0.126148    1.966111   -0.361523
     15          6           0        5.226609    0.279541    2.435483
     16          6           0        5.306593   -0.344305    1.027028
     17          6           0        3.994440   -0.347437    0.286198
     18          6           0        2.694227   -0.038323    0.663731
     19          7           0        3.898777   -0.719535   -1.063726
     20          6           0        2.599321   -0.637475   -1.473446
     21          7           0        1.843090   -0.224639   -0.437413
     22          1           0       -4.029793   -3.126388    3.818798
     23          1           0       -4.031416   -2.087006    2.390441
     24          1           0       -2.731468   -1.945894    3.608626
     25          1           0       -3.245640   -4.443364    1.850493
     26          1           0       -1.963650   -4.297060    3.049386
     27          1           0       -1.950217   -0.930562    1.347357
     28          1           0       -0.671336   -4.848462    0.453152
     29          1           0        0.639469   -3.269126   -1.078084
     30          1           0       -2.887103    3.766629    2.152848
     31          1           0       -2.455787    4.968779    3.372589
     32          1           0       -1.577833    3.436672    3.323231
     33          1           0       -1.511551    5.661378    1.169224
     34          1           0       -0.221936    5.334529    2.322201
     35          1           0       -1.346127    1.895986    1.253477
     36          1           0        0.939704    5.041978   -0.380231
     37          1           0        1.575307    2.914529   -1.661024
     38          1           0        4.908505    1.328385    2.393685
     39          1           0        4.534059   -0.272454    3.082915
     40          1           0        6.212651    0.249628    2.909197
     41          1           0        5.673027   -1.378127    1.109074
     42          1           0        6.051822    0.201434    0.430166
     43          1           0        2.332517    0.293974    1.621859
     44          1           0        4.679984   -0.999909   -1.647786
     45          1           0        2.257275   -0.859888   -2.471680
     46          8           0       -1.883761    0.355410   -1.021242
     47          1           0       -2.473568   -0.385872   -1.255744
     48          1           0       -2.213813    1.227764   -1.308544
     49         28           0       -0.018712    0.072834   -0.548922
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547807   0.000000
     3  C    2.531017   1.504889   0.000000
     4  C    2.995375   2.615624   1.381217   0.000000
     5  N    3.880272   2.585785   1.404417   2.204761   0.000000
     6  C    4.759072   3.716953   2.266819   2.214928   1.368139
     7  N    4.380576   3.757178   2.280992   1.410457   2.209167
     8  C    6.996069   7.959402   7.475497   6.289680   8.449789
     9  C    7.982384   8.740987   8.018579   6.722535   8.795158
    10  C    7.499740   8.023085   7.101077   5.751605   7.708635
    11  C    6.296620   6.714046   5.741251   4.381881   6.344222
    12  N    8.484733   8.811737   7.718759   6.360350   8.102166
    13  C    8.070374   8.172185   6.938268   5.609130   7.133549
    14  N    6.740139   6.844750   5.638059   4.290799   5.932435
    15  C    9.117439   8.759559   7.762560   7.171747   7.546034
    16  C    9.221469   8.663263   7.500826   6.932373   7.040898
    17  C    8.217053   7.653415   6.374229   5.691658   5.916880
    18  C    7.041089   6.633143   5.368831   4.530127   5.153008
    19  N    8.596372   7.892106   6.493122   5.829651   5.825136
    20  C    7.780848   7.115214   5.648812   4.869024   5.039554
    21  N    6.748415   6.269716   4.859767   3.916759   4.554539
    22  H    1.094287   2.176283   3.469508   4.078655   4.729437
    23  H    1.097050   2.200908   2.815688   2.960419   4.169003
    24  H    1.096848   2.199519   2.814812   2.961300   4.161810
    25  H    2.177969   1.099226   2.142115   3.313406   2.895972
    26  H    2.176617   1.099323   2.139229   3.309937   2.885519
    27  H    2.827385   3.024107   2.211909   1.076104   3.259164
    28  H    4.368032   2.889722   2.155899   3.187597   1.014981
    29  H    5.816429   4.696500   3.300209   3.264170   2.167504
    30  H    6.499867   7.500932   7.050982   5.872338   8.072425
    31  H    7.679025   8.757403   8.393123   7.262309   9.427892
    32  H    6.352095   7.297767   6.867541   5.757531   7.860306
    33  H    8.728696   9.516037   8.785405   7.465462   9.555285
    34  H    8.619220   9.357417   8.639372   7.375180   9.377765
    35  H    5.303197   5.850771   5.027698   3.712162   5.817774
    36  H    9.475159   9.821507   8.727734   7.372252   9.084801
    37  H    8.830521   8.781543   7.455261   6.183519   7.459791
    38  H    9.222110   9.020466   8.007565   7.253506   7.924604
    39  H    8.266984   7.928645   7.046819   6.558239   6.916690
    40  H   10.026201   9.651573   8.712712   8.193763   8.462321
    41  H    9.354935   8.650169   7.535824   7.158168   6.936219
    42  H   10.205809   9.655710   8.437608   7.800341   7.936625
    43  H    6.591749   6.373243   5.262023   4.395805   5.302803
    44  H    9.490034   8.699796   7.298630   6.717926   6.503820
    45  H    8.111681   7.380447   5.879604   5.135532   5.165400
    46  O    5.297058   5.321876   4.180790   2.938929   4.583051
    47  H    4.970898   4.898335   3.824617   2.792466   4.211272
    48  H    5.967860   6.153842   5.096671   3.840123   5.554690
    49  Ni   5.645288   5.400818   4.032846   2.795125   4.110610
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344151   0.000000
     8  C    8.041647   6.728948   0.000000
     9  C    8.157498   6.845073   1.547626   0.000000
    10  C    6.928821   5.640798   2.528704   1.504379   0.000000
    11  C    5.596539   4.288660   2.987935   2.613102   1.381387
    12  N    7.130834   5.938615   3.879794   2.588044   1.404779
    13  C    6.047345   4.948093   4.756286   3.718499   2.267743
    14  N    4.943122   3.746338   4.373037   3.754873   2.279950
    15  C    6.833980   6.571900   8.270312   7.778658   6.888821
    16  C    6.166478   6.073017   8.808509   8.224222   7.110923
    17  C    4.904135   4.716257   7.941862   7.374687   6.120690
    18  C    4.176024   3.688798   6.682394   6.241205   4.991395
    19  N    4.643377   4.617199   8.590491   7.949377   6.563104
    20  C    3.739963   3.564273   7.904785   7.324384   5.870442
    21  N    3.365403   2.802105   6.680212   6.228154   4.827054
    22  H    5.733405   5.449895   7.680246   8.782486   8.418830
    23  H    4.875349   4.328768   6.608434   7.597461   7.130644
    24  H    4.865201   4.323915   6.258658   7.260832   6.847801
    25  H    4.113213   4.326637   8.775908   9.564743   8.826961
    26  H    4.099186   4.317873   8.513102   9.296904   8.596893
    27  H    3.237652   2.185924   5.315119   5.876252   5.052010
    28  H    2.120764   3.182602   9.432363   9.798330   8.712620
    29  H    1.077331   2.165877   8.798037   8.761335   7.441197
    30  H    7.710781   6.386209   1.096703   2.200105   2.813068
    31  H    9.081961   7.778228   1.094281   2.175998   3.467595
    32  H    7.534228   6.274061   1.096595   2.200167   2.813081
    33  H    8.879358   7.552676   2.177559   1.098981   2.141097
    34  H    8.727156   7.457905   2.176794   1.098927   2.140230
    35  H    5.275362   3.945739   2.816353   3.019686   2.211993
    36  H    8.080925   6.917338   4.370469   2.893966   2.156470
    37  H    6.258283   5.314071   5.814849   4.699886   3.302037
    38  H    7.148817   6.687659   7.533566   6.933301   6.117637
    39  H    6.367919   6.125599   7.970096   7.681967   6.848682
    40  H    7.800623   7.613111   9.160879   8.658118   7.847085
    41  H    6.163617   6.300308   9.660594   9.172101   8.043469
    42  H    6.965144   6.849456   9.315932   8.570382   7.446881
    43  H    4.524821   3.874658   5.971500   5.666404   4.580994
    44  H    5.329662   5.459330   9.553816   8.849504   7.456164
    45  H    3.808518   3.745297   8.423762   7.822407   6.330217
    46  O    3.834623   2.658869   5.359575   5.351677   4.200401
    47  H    3.625336   2.648629   6.078161   6.211257   5.133243
    48  H    4.798401   3.617270   4.998652   4.887770   3.807033
    49  Ni   3.052120   1.910216   5.636785   5.398831   4.032300
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205225   0.000000
    13  C    2.215859   1.368702   0.000000
    14  N    1.409834   2.208192   1.343833   0.000000
    15  C    6.548737   6.608768   6.103428   6.056605   0.000000
    16  C    6.633400   6.649030   5.866056   5.839786   1.542507
    17  C    5.482796   5.674046   4.714278   4.553650   2.555537
    18  C    4.218776   4.767921   3.847353   3.415250   3.106944
    19  N    5.855607   5.962159   4.792785   4.683857   3.873726
    20  C    5.015487   5.347982   4.060177   3.759205   4.798259
    21  N    3.871703   4.550671   3.377890   2.784427   4.467206
    22  H    7.269488   9.465214   9.112320   7.789767   9.959663
    23  H    5.939600   8.135770   7.753199   6.425449   9.555815
    24  H    5.713826   7.876156   7.555924   6.263532   8.346246
    25  H    7.498390   9.590229   8.902287   7.572538   9.717358
    26  H    7.317124   9.367747   8.727378   7.431612   8.545290
    27  H    3.723027   5.844630   5.294139   3.952503   7.359022
    28  H    7.352266   9.081108   8.081551   6.909275   8.062990
    29  H    6.169872   7.451286   6.254509   5.308924   6.780859
    30  H    2.949691   4.167388   4.869983   4.317824   8.835835
    31  H    4.071517   4.730411   5.732008   5.442976   9.049106
    32  H    2.956536   4.160594   4.862401   4.317813   7.553543
    33  H    3.307736   2.899570   4.114447   4.322065   8.716100
    34  H    3.312431   2.889518   4.104816   4.320854   7.433195
    35  H    1.076455   3.259821   3.239023   2.186489   6.871019
    36  H    3.188176   1.015049   2.121052   3.181694   6.999043
    37  H    3.264937   2.169734   1.077626   2.165239   6.087409
    38  H    5.960484   5.796875   5.453286   5.555970   1.096818
    39  H    6.376190   6.785084   6.296756   6.025364   1.097037
    40  H    7.584811   7.538853   7.096023   7.119652   1.094340
    41  H    7.452300   7.639413   6.786831   6.641871   2.169450
    42  H    7.112878   6.796187   6.031046   6.233336   2.169879
    43  H    3.850229   4.604541   3.943233   3.405570   3.006320
    44  H    6.803891   6.750089   5.573591   5.584727   4.313801
    45  H    5.454312   5.747706   4.391572   4.120769   5.847691
    46  O    2.986139   4.560690   3.795893   2.658820   7.906458
    47  H    3.907435   5.531237   4.749314   3.618008   8.565084
    48  H    2.809853   4.152910   3.561784   2.630100   8.383123
    49  Ni   2.793945   4.109558   3.049875   1.908037   6.038443
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506846   0.000000
    18  C    2.655196   1.388753   0.000000
    19  N    2.548331   1.403532   2.213390   0.000000
    20  C    3.696977   2.264250   2.221602   1.364988   0.000000
    21  N    3.762281   2.273103   1.404160   2.205230   1.347473
    22  H   10.134202   9.197290   8.043820   9.617391   8.840118
    23  H    9.596578   8.477517   7.239676   8.757237   7.810085
    24  H    8.593030   7.670165   6.461378   8.203352   7.480423
    25  H    9.519509   8.464182   7.489647   8.567512   7.726379
    26  H    8.518840   7.663782   6.747148   8.005275   7.393867
    27  H    7.287496   6.066715   4.778525   6.329975   5.361075
    28  H    7.506823   6.485103   5.874418   6.343098   5.669337
    29  H    5.896450   4.653317   4.206428   4.138081   3.304984
    30  H    9.236011   8.231983   6.917108   8.747581   7.914985
    31  H    9.694589   8.910297   7.676694   9.613443   8.970410
    32  H    8.183133   7.388727   6.115475   8.155533   7.553503
    33  H    9.087108   8.197654   7.101457   8.658740   7.972360
    34  H    8.030645   7.362600   6.334199   8.068239   7.617826
    35  H    7.023451   5.872839   4.518165   6.302333   5.424122
    36  H    7.075460   6.230677   5.475187   6.512934   6.017112
    37  H    5.636322   4.503810   3.921200   4.354504   3.701422
    38  H    2.196387   2.843483   3.124686   4.143334   4.914432
    39  H    2.197417   2.849287   3.048320   4.218779   4.963555
    40  H    2.171695   3.486700   4.183819   4.698660   5.748971
    41  H    1.099907   2.134737   3.296461   2.881452   4.082358
    42  H    1.099746   2.134200   3.374238   2.777679   4.030791
    43  H    3.099411   2.226519   1.076692   3.269975   3.243408
    44  H    2.824374   2.153134   3.195464   1.014899   2.119178
    45  H    4.669595   3.299430   3.270580   2.167155   1.078394
    46  O    7.509075   6.062726   4.894092   5.881757   4.613929
    47  H    8.108248   6.649375   5.523702   6.383964   5.083788
    48  H    8.030118   6.600520   5.438906   6.419943   5.164549
    49  Ni   5.569246   4.120612   2.973705   4.029838   2.865900
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.811929   0.000000
    23  H    6.780486   1.766500   0.000000
    24  H    6.345056   1.767310   1.787107   0.000000
    25  H    6.994807   2.494703   2.541930   3.097218   0.000000
    26  H    6.575230   2.496280   3.097451   2.535799   1.761320
    27  H    4.251224   3.905676   2.599380   2.598960   3.777703
    28  H    5.338088   5.056910   4.761183   4.756686   2.956976
    29  H    3.335876   6.767705   5.936770   5.922788   5.004944
    30  H    6.709277   7.182954   5.969167   5.897155   8.223379
    31  H    7.743904   8.258834   7.295980   6.924190   9.567083
    32  H    6.265011   7.023635   6.115651   5.512199   8.188132
    33  H    6.962765   9.517701   8.238844   8.081427  10.275067
    34  H    6.540959   9.398228   8.342420   7.807509  10.245608
    35  H    4.186558   6.245572   4.936364   4.714439   6.644692
    36  H    5.343840  10.442698   9.122010   8.844141  10.604949
    37  H    3.379839   9.896377   8.536103   8.363088   9.471582
    38  H    4.452389  10.088068   9.570115   8.400368  10.004910
    39  H    4.431288   9.056822   8.782909   7.474267   8.912860
    40  H    5.524291  10.822778  10.519975   9.236168  10.611517
    41  H    4.288423  10.224663   9.814307   8.786675   9.459809
    42  H    4.318294  11.144334  10.523845   9.584353  10.489722
    43  H    2.179243   7.550126   6.838086   5.882874   7.321918
    44  H    3.180254  10.500746   9.663206   9.135338   9.322599
    45  H    2.171021   9.177928   8.043238   7.939591   7.861587
    46  O    3.816639   6.336747   4.713534   5.239302   5.755850
    47  H    4.396499   5.973545   4.314558   5.114907   5.167982
    48  H    4.396226   6.967500   5.289033   5.875256   6.573117
    49  Ni   1.888712   6.738009   5.422781   5.359059   6.047007
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.772319   0.000000
    28  H    2.952042   4.217235   0.000000
    29  H    4.986871   4.249484   2.560701   0.000000
    30  H    8.165759   4.856972   9.056400   8.507496   0.000000
    31  H    9.284526   6.257747  10.396422   9.861652   1.766060
    32  H    7.748190   4.807857   8.814904   8.322003   1.786856
    33  H   10.144451   6.608921  10.567661   9.456807   2.539632
    34  H    9.814778   6.571807  10.362847   9.291224   3.096789
    35  H    6.477688   2.891905   6.825206   6.004761   2.585107
    36  H   10.363849   6.856197  10.055385   8.345753   4.763135
    37  H    9.312314   6.021993   8.353513   6.281179   5.931677
    38  H    8.905172   7.296555   8.547148   7.170422   8.171569
    39  H    7.643219   6.744710   7.412938   6.439083   8.500169
    40  H    9.356491   8.394320   8.911339   7.703272   9.785034
    41  H    8.402607   7.640088   7.261157   5.804846  10.041604
    42  H    9.557434   8.133590   8.408498   6.604027   9.776637
    43  H    6.447672   4.462808   6.069074   4.780354   6.291718
    44  H    8.779095   7.275662   6.918232   4.669012   9.717279
    45  H    7.753227   5.682696   5.748054   3.219292   8.321991
    46  O    6.182384   2.695998   5.542932   4.416694   4.766336
    47  H    5.838797   2.710483   5.107158   4.246848   5.388207
    48  H    7.041151   3.432443   6.511783   5.330699   4.345157
    49  Ni   5.985530   2.886760   5.064505   3.447015   5.401051
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.766519   0.000000
    33  H    2.495214   3.097331   0.000000
    34  H    2.495431   2.538184   1.760481   0.000000
    35  H    3.894103   2.590615   3.769966   3.772209   0.000000
    36  H    5.061460   4.757166   2.965320   2.956034   4.217972
    37  H    6.768080   5.920956   5.008410   4.995254   4.250473
    38  H    8.273060   6.883424   7.841637   6.509665   6.382999
    39  H    8.741418   7.153363   8.684583   7.391646   6.528826
    40  H    9.880635   8.427356   9.590509   8.222208   7.911197
    41  H   10.558614   8.981078  10.058649   9.015654   7.746560
    42  H   10.186503   8.777713   9.357447   8.323972   7.634069
    43  H    6.917131   5.297363   6.617459   5.694111   4.029215
    44  H   10.571123   9.140818   9.520683   8.939504   7.288179
    45  H    9.504830   8.170036   8.365832   8.215752   5.869936
    46  O    6.396572   5.334999   5.752389   6.223496   2.799423
    47  H    7.077717   6.031683   6.585984   7.112983   3.574100
    48  H    5.997229   5.170792   5.127323   5.832273   2.786279
    49  Ni   6.729626   5.360955   6.034271   5.997507   2.886963
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563290   0.000000
    38  H    6.102194   5.483314   0.000000
    39  H    7.290813   6.435529   1.782676   0.000000
    40  H    7.847989   7.035168   1.769256   1.766470   0.000000
    41  H    8.114193   6.549172   3.091913   2.532945   2.486207
    42  H    7.086703   5.636768   2.536257   3.092774   2.484710
    43  H    5.337774   4.268254   2.881221   2.702280   4.088355
    44  H    7.218087   4.996201   4.669760   4.788530   4.967545
    45  H    6.398607   3.920264   5.957292   6.031778   6.769776
    46  O    5.508790   4.350122   7.664417   7.643739   9.000636
    47  H    6.471361   5.239303   8.411422   8.242795   9.654067
    48  H    5.035342   4.162553   8.027705   8.189588   9.473721
    49  Ni   5.063538   3.442805   5.874761   5.834141   7.128796
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760516   0.000000
    43  H    3.770660   3.906652   0.000000
    44  H    2.954566   2.764606   4.227921   0.000000
    45  H    4.975714   4.893434   4.253718   2.562797   0.000000
    46  O    8.040426   8.068692   4.976621   6.731434   4.552901
    47  H    8.540723   8.710310   5.642805   7.190553   4.907553
    48  H    8.650884   8.508654   5.488929   7.252727   5.069695
    49  Ni   6.103289   6.150329   3.207721   4.943281   3.122033
                   46         47         48         49
    46  O    0.000000
    47  H    0.975891   0.000000
    48  H    0.975949   1.635262   0.000000
    49  Ni   1.944568   2.595443   2.594100   0.000000
 Stoichiometry    C15H26N6NiO(2+)
 Framework group  C1[X(C15H26N6NiO)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.592906    2.028286    1.874640
      2          6           0       -4.994488    0.650140    1.295717
      3          6           0       -3.903963    0.056121    0.445665
      4          6           0       -2.655395    0.554734    0.129084
      5          7           0       -3.964347   -1.188067   -0.202979
      6          6           0       -2.793181   -1.416005   -0.872470
      7          7           0       -1.973319   -0.366014   -0.693342
      8          6           0        1.936131    4.538215    1.744585
      9          6           0        3.120083    3.885273    0.991543
     10          6           0        2.680353    2.701532    0.173892
     11          6           0        1.419842    2.160708    0.010034
     12          7           0        3.519405    1.890043   -0.607698
     13          6           0        2.781734    0.903588   -1.204432
     14          7           0        1.493490    1.045371   -0.849171
     15          6           0        2.481337   -3.638129    2.861819
     16          6           0        2.137072   -4.264461    1.494882
     17          6           0        1.516257   -3.297453    0.520168
     18          6           0        1.054057   -1.993874    0.645425
     19          7           0        1.286011   -3.633814   -0.822870
     20          6           0        0.710866   -2.578641   -1.470179
     21          7           0        0.557542   -1.564785   -0.595953
     22          1           0       -5.410725    2.425469    2.483640
     23          1           0       -4.392470    2.755936    1.078481
     24          1           0       -3.709106    1.949447    2.519432
     25          1           0       -5.912987    0.754222    0.700887
     26          1           0       -5.232791   -0.037690    2.119498
     27          1           0       -2.215583    1.485075    0.443778
     28          1           0       -4.758653   -1.819704   -0.185750
     29          1           0       -2.582551   -2.303446   -1.445815
     30          1           0        1.174249    4.910401    1.049048
     31          1           0        2.294871    5.393164    2.325807
     32          1           0        1.469754    3.835798    2.445745
     33          1           0        3.596221    4.629856    0.338361
     34          1           0        3.885717    3.570421    1.714255
     35          1           0        0.497520    2.486037    0.459746
     36          1           0        4.519954    2.018568   -0.720418
     37          1           0        3.187082    0.145566   -1.854336
     38          1           0        3.202875   -2.818511    2.758768
     39          1           0        1.586017   -3.256871    3.368312
     40          1           0        2.928882   -4.395397    3.512839
     41          1           0        1.449692   -5.109626    1.646533
     42          1           0        3.049861   -4.684635    1.047988
     43          1           0        1.048520   -1.362585    1.517611
     44          1           0        1.519355   -4.524981   -1.248773
     45          1           0        0.442072   -2.574276   -2.514528
     46          8           0       -0.859871    1.740999   -1.872458
     47          1           0       -1.773083    1.794462   -2.212383
     48          1           0       -0.269164    2.436545   -2.218518
     49         28           0       -0.161958    0.119622   -1.056739
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2044029      0.1807024      0.1213636
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       91 beta electrons
       nuclear repulsion energy      2236.1724700457 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13280 LenP2D=   52540.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.42D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Ni_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000014   -0.000522    0.000573 Ang=   0.09 deg.
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1159.76611143     A.U. after   12 cycles
            NFock= 12  Conv=0.93D-08     -V/T= 2.0636
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13280 LenP2D=   52540.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000010548    0.000147299    0.000025315
      3        6           0.000074490   -0.000095991    0.000062082
      4        6          -0.000125019   -0.000013270   -0.000126953
      5        7          -0.000077472   -0.000062843    0.000077192
      6        6           0.000190038    0.000221899   -0.000029331
      7        7          -0.000229017   -0.000037183    0.000092097
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000017881   -0.000133864   -0.000008999
     10        6          -0.000087822   -0.000000452   -0.000298865
     11        6           0.000188531   -0.000056752    0.000276148
     12        7           0.000026100    0.000062110    0.000300793
     13        6           0.000043340   -0.000099178   -0.000065564
     14        7          -0.000267858    0.000077855   -0.000071218
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000002562   -0.000007358   -0.000003517
     17        6          -0.000016812    0.000124181    0.000050535
     18        6           0.000053844   -0.000112421   -0.000107248
     19        7          -0.000031407   -0.000056293   -0.000058512
     20        6          -0.000042671   -0.000090572   -0.000023796
     21        7           0.000090141    0.000330465    0.000317135
     22        1           0.000009983    0.000002222    0.000014848
     23        1          -0.000019598    0.000023996   -0.000027478
     24        1           0.000014904    0.000036449    0.000034418
     25        1          -0.000054357   -0.000009242   -0.000057358
     26        1          -0.000018469   -0.000074976   -0.000007135
     27        1           0.000011820    0.000042798    0.000084682
     28        1           0.000037815   -0.000028695   -0.000012916
     29        1          -0.000009299   -0.000062700   -0.000048653
     30        1          -0.000194738   -0.000110917   -0.000092420
     31        1          -0.000013085    0.000027452   -0.000004936
     32        1           0.000095602   -0.000190495    0.000103530
     33        1          -0.000116329    0.000198071   -0.000109256
     34        1           0.000193490    0.000104903    0.000111679
     35        1          -0.000078140   -0.000021479   -0.000066844
     36        1           0.000008169    0.000002867   -0.000028875
     37        1           0.000017852    0.000020738   -0.000026067
     38        1           0.000003273    0.000004840    0.000011331
     39        1          -0.000006633   -0.000000499    0.000001777
     40        1           0.000000913    0.000001650   -0.000005201
     41        1          -0.000003881   -0.000011119   -0.000006732
     42        1          -0.000000998    0.000005701    0.000000722
     43        1           0.000000606    0.000003395    0.000012736
     44        1           0.000012803   -0.000007920    0.000021207
     45        1           0.000005160    0.000060114   -0.000013582
     46        8           0.000325295    0.000345887    0.000446915
     47        1          -0.000046476   -0.000097233    0.000026033
     48        1           0.000027997   -0.000077377   -0.000272886
     49       28          -0.000097161   -0.000482639   -0.000529950
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000529950 RMS     0.000124544

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000317974 RMS     0.000056181
 Search for a local minimum.
 Step number  21 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   17   18   19   20   21
 DE= -1.44D-05 DEPred=-1.03D-05 R= 1.40D+00
 TightC=F SS=  1.41D+00  RLast= 4.83D-02 DXNew= 5.0454D+00 1.4497D-01
 Trust test= 1.40D+00 RLast= 4.83D-02 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  0
     Eigenvalues ---    0.00174   0.00208   0.00230   0.00240   0.00262
     Eigenvalues ---    0.00408   0.00731   0.00967   0.01056   0.01311
     Eigenvalues ---    0.01387   0.01405   0.01477   0.01506   0.01594
     Eigenvalues ---    0.01804   0.01822   0.01844   0.01888   0.01929
     Eigenvalues ---    0.01967   0.02016   0.02065   0.02143   0.02224
     Eigenvalues ---    0.02250   0.02297   0.02302   0.02580   0.03091
     Eigenvalues ---    0.03630   0.03907   0.03972   0.04143   0.04352
     Eigenvalues ---    0.04616   0.05269   0.05304   0.05311   0.05381
     Eigenvalues ---    0.05384   0.05465   0.05574   0.05598   0.05620
     Eigenvalues ---    0.06114   0.08731   0.09307   0.09390   0.09602
     Eigenvalues ---    0.10890   0.11986   0.12092   0.12628   0.13005
     Eigenvalues ---    0.13037   0.13727   0.14248   0.15883   0.15972
     Eigenvalues ---    0.15977   0.15995   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16004   0.16006
     Eigenvalues ---    0.16018   0.16028   0.16049   0.16059   0.16087
     Eigenvalues ---    0.16147   0.16281   0.17058   0.21686   0.22199
     Eigenvalues ---    0.22619   0.22805   0.22870   0.23217   0.23336
     Eigenvalues ---    0.23737   0.24146   0.24747   0.24977   0.25175
     Eigenvalues ---    0.25370   0.27454   0.27893   0.28023   0.31748
     Eigenvalues ---    0.32165   0.32228   0.33710   0.33718   0.33758
     Eigenvalues ---    0.33842   0.33859   0.34013   0.34020   0.34023
     Eigenvalues ---    0.34081   0.34113   0.34178   0.34238   0.34263
     Eigenvalues ---    0.34396   0.35657   0.36084   0.36197   0.36290
     Eigenvalues ---    0.36333   0.36361   0.37877   0.39101   0.39621
     Eigenvalues ---    0.40604   0.42652   0.42863   0.43091   0.45277
     Eigenvalues ---    0.45423   0.45572   0.45588   0.45628   0.45939
     Eigenvalues ---    0.49493   0.49854   0.50345   0.53215   0.54092
     Eigenvalues ---    0.54399   0.54694   0.557801000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    21   20   19   18   17
 RFO step:  Lambda=-2.70330755D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.76676   -0.46709   -0.53961    0.09650    0.14344
 Iteration  1 RMS(Cart)=  0.01246331 RMS(Int)=  0.00007361
 Iteration  2 RMS(Cart)=  0.00010958 RMS(Int)=  0.00003003
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00003003
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39524  -0.00005   0.00000   0.00000   0.00000  -6.39524
    Y1       -5.00425   0.00008   0.00000   0.00000   0.00000  -5.00425
    Z1        5.81252  -0.00001   0.00000   0.00000   0.00000   5.81252
    X8       -3.86641  -0.00004   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95291  -0.00017   0.00000   0.00000   0.00000   7.95291
    Z8        5.10348  -0.00003   0.00000   0.00000   0.00000   5.10348
   X15        9.87686   0.00002   0.00000   0.00000   0.00000   9.87686
   Y15        0.52826   0.00000   0.00000   0.00000   0.00000   0.52826
   Z15        4.60240   0.00001   0.00000   0.00000   0.00000   4.60240
    R1        2.92493  -0.00002  -0.00018   0.00005  -0.00011   2.92482
    R2        2.06790   0.00000   0.00000  -0.00001   0.00000   2.06791
    R3        2.07312   0.00004   0.00020  -0.00004   0.00015   2.07327
    R4        2.07274   0.00005  -0.00003   0.00008   0.00003   2.07277
    R5        2.84383  -0.00002   0.00001  -0.00003  -0.00003   2.84380
    R6        2.07724   0.00006   0.00012   0.00014   0.00026   2.07750
    R7        2.07742   0.00002  -0.00011   0.00004  -0.00007   2.07735
    R8        2.61012   0.00006   0.00009   0.00008   0.00015   2.61027
    R9        2.65396   0.00001  -0.00017  -0.00004  -0.00019   2.65377
   R10        2.66538   0.00004   0.00021   0.00007   0.00024   2.66562
   R11        2.03354   0.00006   0.00004   0.00007   0.00011   2.03365
   R12        2.58541   0.00011   0.00030   0.00015   0.00046   2.58587
   R13        1.91804   0.00003  -0.00001   0.00002   0.00001   1.91805
   R14        2.54008  -0.00003  -0.00046  -0.00010  -0.00058   2.53950
   R15        2.03586   0.00004   0.00001   0.00006   0.00007   2.03593
   R16        3.60979   0.00004  -0.00038   0.00073   0.00033   3.61011
   R17        2.92459   0.00011  -0.00067   0.00071   0.00007   2.92465
   R18        2.07247   0.00024  -0.00002   0.00022   0.00019   2.07266
   R19        2.06789   0.00002   0.00010  -0.00003   0.00008   2.06797
   R20        2.07226   0.00023   0.00014   0.00020   0.00034   2.07260
   R21        2.84287   0.00005   0.00018   0.00016   0.00033   2.84319
   R22        2.07677   0.00025  -0.00002   0.00022   0.00020   2.07697
   R23        2.07667   0.00025   0.00020   0.00009   0.00030   2.07697
   R24        2.61044   0.00004   0.00000   0.00006   0.00003   2.61048
   R25        2.65465  -0.00010  -0.00039  -0.00001  -0.00039   2.65426
   R26        2.66420   0.00002   0.00002  -0.00003  -0.00002   2.66418
   R27        2.03421   0.00002  -0.00009   0.00000  -0.00009   2.03412
   R28        2.58647   0.00012   0.00018  -0.00001   0.00018   2.58666
   R29        1.91816   0.00001  -0.00001   0.00001   0.00000   1.91817
   R30        2.53948   0.00003  -0.00007   0.00015   0.00008   2.53955
   R31        2.03642   0.00003   0.00002   0.00003   0.00005   2.03647
   R32        3.60567   0.00005  -0.00011   0.00029   0.00016   3.60583
   R33        2.91492   0.00000   0.00001  -0.00009  -0.00009   2.91483
   R34        2.07269   0.00000   0.00004  -0.00001   0.00003   2.07272
   R35        2.07310   0.00001   0.00002   0.00000   0.00002   2.07312
   R36        2.06800   0.00000  -0.00003   0.00002   0.00000   2.06800
   R37        2.84753  -0.00002   0.00015  -0.00004   0.00010   2.84763
   R38        2.07852   0.00001   0.00005  -0.00001   0.00004   2.07856
   R39        2.07822   0.00000  -0.00005   0.00004  -0.00001   2.07821
   R40        2.62436  -0.00006  -0.00011   0.00001  -0.00010   2.62426
   R41        2.65229   0.00004   0.00011   0.00004   0.00015   2.65244
   R42        2.65348  -0.00007   0.00012  -0.00009   0.00003   2.65350
   R43        2.03465   0.00001   0.00001   0.00002   0.00003   2.03468
   R44        2.57945  -0.00001  -0.00012  -0.00009  -0.00021   2.57925
   R45        1.91788   0.00000  -0.00001   0.00001   0.00000   1.91788
   R46        2.54636   0.00002   0.00006   0.00007   0.00013   2.54649
   R47        2.03787   0.00000  -0.00001  -0.00001  -0.00002   2.03785
   R48        3.56915   0.00002   0.00102  -0.00088   0.00014   3.56929
   R49        1.84417   0.00010  -0.00008   0.00015   0.00007   1.84423
   R50        1.84428   0.00000  -0.00053   0.00014  -0.00039   1.84389
   R51        3.67470  -0.00032   0.00012  -0.00101  -0.00089   3.67381
    A1        1.91498   0.00000  -0.00013   0.00002  -0.00012   1.91486
    A2        1.94608   0.00000   0.00008   0.00011   0.00020   1.94628
    A3        1.94436   0.00002  -0.00022   0.00036   0.00014   1.94450
    A4        1.87516   0.00001  -0.00012  -0.00019  -0.00032   1.87485
    A5        1.87666  -0.00002   0.00020  -0.00019   0.00001   1.87668
    A6        1.90401  -0.00001   0.00020  -0.00015   0.00006   1.90408
    A7        1.95489   0.00002   0.00015   0.00033   0.00044   1.95533
    A8        1.91228   0.00002  -0.00052  -0.00001  -0.00051   1.91177
    A9        1.91035  -0.00002   0.00031   0.00022   0.00054   1.91089
   A10        1.91476  -0.00004  -0.00073  -0.00042  -0.00114   1.91362
   A11        1.91069   0.00002   0.00079   0.00012   0.00092   1.91162
   A12        1.85836  -0.00001  -0.00001  -0.00028  -0.00029   1.85807
   A13        2.26794  -0.00005  -0.00054   0.00022  -0.00037   2.26758
   A14        2.18882   0.00004   0.00039  -0.00011   0.00032   2.18914
   A15        1.82639   0.00001   0.00018  -0.00011   0.00007   1.82646
   A16        1.91254  -0.00002  -0.00024   0.00007  -0.00018   1.91236
   A17        2.23258  -0.00001  -0.00015  -0.00017  -0.00032   2.23226
   A18        2.13797   0.00003   0.00036   0.00008   0.00044   2.13841
   A19        1.91431  -0.00001  -0.00014   0.00008  -0.00007   1.91424
   A20        2.18600   0.00004   0.00020   0.00015   0.00035   2.18635
   A21        2.18284  -0.00002  -0.00007  -0.00021  -0.00028   2.18256
   A22        1.90369  -0.00001   0.00006  -0.00003   0.00000   1.90369
   A23        2.17126  -0.00004  -0.00038  -0.00021  -0.00058   2.17068
   A24        2.20824   0.00006   0.00032   0.00024   0.00058   2.20881
   A25        1.86783   0.00004   0.00015  -0.00002   0.00017   1.86800
   A26        1.98616   0.00015  -0.00062   0.00072   0.00011   1.98627
   A27        2.42132  -0.00019   0.00037  -0.00042   0.00006   2.42137
   A28        1.94555   0.00005   0.00019   0.00007   0.00025   1.94580
   A29        1.91481  -0.00002  -0.00012   0.00026   0.00013   1.91495
   A30        1.94575  -0.00001   0.00007   0.00008   0.00015   1.94590
   A31        1.87492  -0.00001   0.00023  -0.00020   0.00003   1.87495
   A32        1.90439  -0.00003  -0.00007  -0.00026  -0.00032   1.90407
   A33        1.87576   0.00003  -0.00031   0.00003  -0.00028   1.87549
   A34        1.95285  -0.00011  -0.00030   0.00037   0.00005   1.95289
   A35        1.91219   0.00002   0.00018   0.00028   0.00047   1.91265
   A36        1.91120   0.00005  -0.00010  -0.00004  -0.00013   1.91107
   A37        1.91423   0.00006   0.00004   0.00028   0.00032   1.91455
   A38        1.91309   0.00001   0.00002  -0.00063  -0.00061   1.91248
   A39        1.85786  -0.00002   0.00019  -0.00029  -0.00010   1.85776
   A40        2.26433  -0.00003  -0.00057  -0.00003  -0.00063   2.26369
   A41        2.19242  -0.00002   0.00046  -0.00015   0.00034   2.19276
   A42        1.82643   0.00004   0.00011   0.00017   0.00028   1.82671
   A43        1.91171  -0.00002  -0.00009  -0.00023  -0.00030   1.91141
   A44        2.23187   0.00004   0.00028   0.00018   0.00046   2.23232
   A45        2.13940  -0.00002  -0.00015   0.00010  -0.00006   2.13934
   A46        1.91452   0.00000   0.00003   0.00000   0.00002   1.91455
   A47        2.18633   0.00002   0.00020   0.00017   0.00037   2.18670
   A48        2.18230  -0.00002  -0.00024  -0.00017  -0.00042   2.18189
   A49        1.90219  -0.00003  -0.00008  -0.00014  -0.00023   1.90196
   A50        2.17387  -0.00001   0.00013  -0.00011   0.00002   2.17390
   A51        2.20712   0.00004  -0.00005   0.00026   0.00021   2.20733
   A52        1.86990   0.00001   0.00003   0.00020   0.00024   1.87013
   A53        1.98757  -0.00002  -0.00010   0.00017   0.00000   1.98757
   A54        2.42155   0.00001  -0.00023  -0.00074  -0.00091   2.42064
   A55        1.94657   0.00002   0.00018   0.00000   0.00018   1.94675
   A56        1.94777   0.00000  -0.00010   0.00007  -0.00003   1.94775
   A57        1.91504  -0.00001  -0.00004  -0.00008  -0.00012   1.91491
   A58        1.89712  -0.00001  -0.00005  -0.00003  -0.00008   1.89704
   A59        1.87964  -0.00001  -0.00005   0.00004  -0.00001   1.87963
   A60        1.87507   0.00000   0.00006  -0.00001   0.00005   1.87512
   A61        1.98734  -0.00002   0.00032   0.00012   0.00044   1.98778
   A62        1.90636   0.00001  -0.00001  -0.00003  -0.00004   1.90632
   A63        1.90710   0.00001   0.00000   0.00001   0.00002   1.90712
   A64        1.90162   0.00000  -0.00011  -0.00012  -0.00023   1.90140
   A65        1.90105   0.00001  -0.00021  -0.00002  -0.00024   1.90082
   A66        1.85579   0.00000  -0.00002   0.00005   0.00003   1.85582
   A67        2.32014  -0.00001   0.00026   0.00028   0.00053   2.32067
   A68        2.13266   0.00001  -0.00027  -0.00033  -0.00059   2.13207
   A69        1.83037   0.00000   0.00002   0.00005   0.00006   1.83043
   A70        1.90158   0.00002  -0.00002  -0.00001  -0.00003   1.90155
   A71        2.24610  -0.00002   0.00011   0.00000   0.00011   2.24622
   A72        2.13550  -0.00001  -0.00009   0.00001  -0.00008   2.13541
   A73        1.91521  -0.00002   0.00003  -0.00008  -0.00006   1.91516
   A74        2.18252  -0.00001  -0.00015  -0.00008  -0.00023   2.18229
   A75        2.18542   0.00003   0.00012   0.00016   0.00028   2.18571
   A76        1.89854  -0.00001  -0.00001   0.00007   0.00006   1.89860
   A77        2.17415   0.00001   0.00020  -0.00008   0.00011   2.17426
   A78        2.21043   0.00000  -0.00020  -0.00001  -0.00020   2.21023
   A79        1.87907   0.00001   0.00000  -0.00003  -0.00003   1.87904
   A80        2.24326   0.00014   0.00057   0.00147   0.00204   2.24530
   A81        2.16047  -0.00015  -0.00060  -0.00141  -0.00200   2.15846
   A82        1.98650  -0.00001  -0.00035  -0.00030  -0.00042   1.98608
   A83        2.12662  -0.00007   0.00054  -0.00062   0.00014   2.12677
   A84        2.12439   0.00005  -0.00266   0.00144  -0.00100   2.12339
   A85        2.75281  -0.00012   0.00183  -0.00112   0.00067   2.75348
   A86        1.65900   0.00004  -0.00194   0.00050  -0.00140   1.65760
   A87        1.52223  -0.00005   0.00007  -0.00085  -0.00074   1.52149
   A88        1.64651  -0.00001   0.00076   0.00003   0.00078   1.64729
   A89        1.52326   0.00000   0.00037  -0.00016   0.00016   1.52342
   A90        2.95515   0.00011   0.00122   0.00178   0.00300   2.95815
    D1        3.14041  -0.00001   0.00020   0.00050   0.00069   3.14110
    D2        1.01142   0.00001   0.00138   0.00082   0.00220   1.01362
    D3       -1.02028   0.00001   0.00151   0.00103   0.00253  -1.01775
    D4        1.06510  -0.00001   0.00038   0.00064   0.00104   1.06614
    D5       -1.06389   0.00000   0.00157   0.00097   0.00255  -1.06134
    D6       -3.09560   0.00001   0.00169   0.00117   0.00288  -3.09272
    D7       -1.06667  -0.00001   0.00022   0.00050   0.00072  -1.06595
    D8        3.08752   0.00000   0.00141   0.00083   0.00223   3.08975
    D9        1.05582   0.00001   0.00153   0.00103   0.00255   1.05837
   D10       -0.00131  -0.00007  -0.01523  -0.00189  -0.01714  -0.01844
   D11        3.12919  -0.00006  -0.01209  -0.00090  -0.01299   3.11620
   D12        2.12627  -0.00005  -0.01630  -0.00198  -0.01829   2.10798
   D13       -1.02642  -0.00004  -0.01316  -0.00099  -0.01414  -1.04057
   D14       -2.12360  -0.00007  -0.01627  -0.00248  -0.01876  -2.14235
   D15        1.00690  -0.00006  -0.01313  -0.00149  -0.01461   0.99229
   D16        3.13236   0.00000   0.00265   0.00091   0.00354   3.13590
   D17        0.00548   0.00004   0.00531   0.00216   0.00744   0.01292
   D18        0.00012  -0.00001  -0.00001   0.00007   0.00005   0.00016
   D19       -3.12677   0.00003   0.00266   0.00133   0.00395  -3.12282
   D20       -3.12900   0.00002  -0.00271  -0.00003  -0.00273  -3.13173
   D21        0.02158  -0.00001  -0.00144  -0.00161  -0.00306   0.01852
   D22        0.00380   0.00002  -0.00023   0.00076   0.00055   0.00435
   D23       -3.12880   0.00000   0.00104  -0.00082   0.00022  -3.12858
   D24       -0.00400  -0.00001   0.00024  -0.00089  -0.00063  -0.00463
   D25       -3.03678   0.00003  -0.00010  -0.00275  -0.00295  -3.03974
   D26        3.12384  -0.00004  -0.00226  -0.00206  -0.00429   3.11955
   D27        0.09105  -0.00001  -0.00259  -0.00392  -0.00661   0.08444
   D28       -0.00649  -0.00003   0.00039  -0.00135  -0.00097  -0.00746
   D29        3.13475   0.00001   0.00147  -0.00006   0.00137   3.13612
   D30        3.12613  -0.00001  -0.00088   0.00023  -0.00064   3.12549
   D31       -0.01581   0.00003   0.00020   0.00152   0.00170  -0.01411
   D32        0.00634   0.00002  -0.00038   0.00135   0.00097   0.00731
   D33        2.99673   0.00001   0.00022   0.00408   0.00421   3.00093
   D34       -3.13488  -0.00001  -0.00149   0.00003  -0.00144  -3.13633
   D35       -0.14450  -0.00003  -0.00089   0.00275   0.00180  -0.14271
   D36        0.27281  -0.00003   0.00105  -0.00262  -0.00159   0.27121
   D37        2.27289  -0.00010   0.00021  -0.00252  -0.00234   2.27055
   D38       -1.05133   0.00001   0.00107  -0.00078   0.00028  -1.05104
   D39       -2.71071  -0.00001   0.00044  -0.00542  -0.00498  -2.71568
   D40       -0.71062  -0.00008  -0.00040  -0.00532  -0.00573  -0.71635
   D41        2.24835   0.00003   0.00045  -0.00358  -0.00311   2.24524
   D42       -1.06656  -0.00002   0.00376  -0.00364   0.00011  -1.06644
   D43        1.06033   0.00000   0.00373  -0.00285   0.00087   1.06120
   D44        3.09187   0.00002   0.00400  -0.00306   0.00094   3.09281
   D45       -3.14113  -0.00002   0.00343  -0.00361  -0.00018  -3.14131
   D46       -1.01425   0.00000   0.00340  -0.00281   0.00059  -1.01366
   D47        1.01730   0.00002   0.00368  -0.00303   0.00065   1.01795
   D48        1.06630  -0.00003   0.00385  -0.00387  -0.00001   1.06630
   D49       -3.09000  -0.00001   0.00382  -0.00307   0.00075  -3.08925
   D50       -1.05845   0.00000   0.00409  -0.00329   0.00082  -1.05763
   D51        0.01077  -0.00002  -0.00383   0.00340  -0.00044   0.01034
   D52       -3.12762   0.00003  -0.00244   0.00644   0.00400  -3.12362
   D53       -2.11494  -0.00002  -0.00388   0.00260  -0.00128  -2.11622
   D54        1.02985   0.00004  -0.00249   0.00564   0.00315   1.03301
   D55        2.13445  -0.00003  -0.00414   0.00315  -0.00100   2.13345
   D56       -1.00395   0.00002  -0.00275   0.00619   0.00344  -1.00051
   D57       -3.13700  -0.00001   0.00115   0.00011   0.00127  -3.13574
   D58       -0.01713   0.00005   0.00391   0.00309   0.00701  -0.01012
   D59        0.00190  -0.00006  -0.00002  -0.00244  -0.00246  -0.00056
   D60        3.12178   0.00001   0.00274   0.00053   0.00328   3.12506
   D61        3.13386   0.00002  -0.00074  -0.00068  -0.00143   3.13243
   D62       -0.01594  -0.00002  -0.00255  -0.00148  -0.00403  -0.01997
   D63       -0.00520   0.00006   0.00037   0.00173   0.00210  -0.00309
   D64        3.12819   0.00002  -0.00145   0.00094  -0.00050   3.12769
   D65        0.00205   0.00003  -0.00034   0.00231   0.00197   0.00403
   D66        3.06438  -0.00001  -0.00301  -0.00124  -0.00423   3.06016
   D67       -3.11920  -0.00003  -0.00293  -0.00047  -0.00341  -3.12261
   D68       -0.05687  -0.00007  -0.00560  -0.00403  -0.00961  -0.06648
   D69        0.00671  -0.00004  -0.00060  -0.00035  -0.00095   0.00576
   D70       -3.13795  -0.00002  -0.00152   0.00002  -0.00149  -3.13944
   D71       -3.12670   0.00000   0.00121   0.00044   0.00164  -3.12506
   D72        0.01183   0.00002   0.00028   0.00081   0.00110   0.01293
   D73       -0.00532   0.00001   0.00057  -0.00117  -0.00061  -0.00592
   D74       -3.03689   0.00006   0.00422   0.00366   0.00790  -3.02900
   D75        3.13942  -0.00002   0.00151  -0.00156  -0.00005   3.13937
   D76        0.10784   0.00004   0.00516   0.00328   0.00845   0.11630
   D77       -0.21070   0.00003  -0.00161   0.00092  -0.00069  -0.21139
   D78       -2.21301   0.00009  -0.00027   0.00073   0.00045  -2.21257
   D79        1.11324  -0.00003  -0.00168  -0.00106  -0.00274   1.11050
   D80        2.81590  -0.00003  -0.00543  -0.00414  -0.00957   2.80633
   D81        0.81358   0.00003  -0.00410  -0.00433  -0.00843   0.80515
   D82       -2.14335  -0.00009  -0.00551  -0.00612  -0.01162  -2.15497
   D83       -1.05743  -0.00001  -0.00033   0.00022  -0.00011  -1.05754
   D84        3.09580   0.00000  -0.00041   0.00032  -0.00008   3.09571
   D85        1.07235  -0.00001  -0.00038   0.00028  -0.00010   1.07225
   D86        1.06823   0.00000  -0.00034   0.00024  -0.00010   1.06813
   D87       -1.06173   0.00001  -0.00041   0.00034  -0.00007  -1.06181
   D88       -3.08518   0.00000  -0.00039   0.00030  -0.00009  -3.08527
   D89       -3.13866   0.00000  -0.00035   0.00022  -0.00013  -3.13879
   D90        1.01456   0.00001  -0.00043   0.00032  -0.00010   1.01446
   D91       -1.00889   0.00000  -0.00040   0.00028  -0.00012  -1.00901
   D92       -0.14614  -0.00001  -0.00030  -0.00158  -0.00187  -0.14801
   D93        3.00177   0.00001  -0.00035  -0.00053  -0.00087   3.00091
   D94        1.98643  -0.00001  -0.00017  -0.00163  -0.00179   1.98464
   D95       -1.14884   0.00001  -0.00022  -0.00058  -0.00079  -1.14963
   D96       -2.27925   0.00000  -0.00036  -0.00165  -0.00202  -2.28127
   D97        0.86866   0.00001  -0.00041  -0.00060  -0.00102   0.86765
   D98       -3.13444  -0.00001  -0.00031   0.00033   0.00003  -3.13441
   D99        0.00759   0.00001   0.00005   0.00052   0.00057   0.00816
   D100       0.00162  -0.00002  -0.00026  -0.00059  -0.00085   0.00076
   D101      -3.13954  -0.00001   0.00009  -0.00040  -0.00031  -3.13985
   D102       3.13583   0.00001   0.00043  -0.00065  -0.00022   3.13561
   D103      -0.01364  -0.00001  -0.00032  -0.00023  -0.00055  -0.01419
   D104      -0.00097   0.00002   0.00040   0.00014   0.00053  -0.00044
   D105       3.13275   0.00001  -0.00035   0.00056   0.00020   3.13295
   D106      -0.00171   0.00002   0.00004   0.00084   0.00088  -0.00083
   D107      -3.11404   0.00001   0.00119  -0.00026   0.00092  -3.11311
   D108       3.13948   0.00000  -0.00029   0.00066   0.00038   3.13986
   D109       0.02715   0.00000   0.00086  -0.00043   0.00042   0.02758
   D110      -0.00006  -0.00001  -0.00038   0.00038   0.00000  -0.00006
   D111       3.12970  -0.00003  -0.00150  -0.00071  -0.00221   3.12749
   D112      -3.13376   0.00000   0.00037  -0.00004   0.00033  -3.13343
   D113      -0.00400  -0.00002  -0.00075  -0.00113  -0.00188  -0.00588
   D114       0.00107  -0.00001   0.00021  -0.00074  -0.00053   0.00054
   D115       3.11512   0.00000  -0.00084   0.00035  -0.00049   3.11463
   D116      -3.12838   0.00002   0.00135   0.00038   0.00173  -3.12665
   D117      -0.01433   0.00003   0.00031   0.00147   0.00177  -0.01256
   D118      -1.61516   0.00006  -0.00810   0.00150  -0.00658  -1.62174
   D119       1.17350  -0.00005  -0.00662   0.00051  -0.00613   1.16737
   D120       2.88987   0.00002   0.00030   0.00132   0.00163   2.89150
   D121       1.55999   0.00005  -0.00681   0.00021  -0.00657   1.55341
   D122      -1.93455  -0.00006  -0.00532  -0.00078  -0.00612  -1.94067
   D123      -0.21817   0.00001   0.00159   0.00003   0.00163  -0.21653
   D124      -0.39985  -0.00003   0.00485   0.00619   0.01100  -0.38885
   D125       3.11861   0.00008   0.00307   0.00709   0.01017   3.12877
   D126       1.39082   0.00002  -0.00380   0.00637   0.00255   1.39338
   D127       3.08165   0.00010   0.01130   0.00435   0.01564   3.09729
   D128       0.31692   0.00020   0.00951   0.00525   0.01481   0.33172
   D129      -1.41087   0.00014   0.00265   0.00453   0.00720  -1.40367
         Item               Value     Threshold  Converged?
 Maximum Force            0.000318     0.000450     YES
 RMS     Force            0.000056     0.000300     YES
 Maximum Displacement     0.057648     0.001800     NO 
 RMS     Displacement     0.012471     0.001200     NO 
 Predicted change in Energy=-9.210873D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384218   -2.648136    3.075851
      2          6           0       -2.581207   -3.726367    2.308967
      3          6           0       -1.668322   -3.122344    1.276284
      4          6           0       -1.477650   -1.799693    0.926691
      5          7           0       -0.793842   -3.839359    0.443651
      6          6           0       -0.109330   -2.970935   -0.362420
      7          7           0       -0.509180   -1.716032   -0.095474
      8          6           0       -2.046015    4.208497    2.700645
      9          6           0       -1.016143    4.857599    1.744986
     10          6           0       -0.422742    3.853846    0.794176
     11          6           0       -0.676485    2.501944    0.666694
     12          7           0        0.552623    4.125863   -0.179217
     13          6           0        0.865307    2.976068   -0.852874
     14          7           0        0.126439    1.966922   -0.361251
     15          6           0        5.226609    0.279541    2.435483
     16          6           0        5.302784   -0.352432    1.030496
     17          6           0        3.990228   -0.354545    0.290267
     18          6           0        2.690960   -0.040114    0.666464
     19          7           0        3.893421   -0.733073   -1.057869
     20          6           0        2.594326   -0.648922   -1.467947
     21          7           0        1.839333   -0.228525   -0.433962
     22          1           0       -4.033948   -3.127494    3.814454
     23          1           0       -4.026073   -2.068483    2.400782
     24          1           0       -2.719765   -1.962603    3.615906
     25          1           0       -3.276146   -4.426478    1.823673
     26          1           0       -1.989310   -4.318556    3.021287
     27          1           0       -1.952020   -0.929889    1.346859
     28          1           0       -0.689755   -4.848947    0.433914
     29          1           0        0.627428   -3.268580   -1.089960
     30          1           0       -2.887508    3.772718    2.148413
     31          1           0       -2.454329    4.967993    3.374431
     32          1           0       -1.583814    3.431756    3.321897
     33          1           0       -1.498604    5.665522    1.177113
     34          1           0       -0.214655    5.326375    2.333075
     35          1           0       -1.356608    1.899481    1.243867
     36          1           0        0.958305    5.037783   -0.364013
     37          1           0        1.588355    2.911687   -1.649360
     38          1           0        4.912924    1.329506    2.388313
     39          1           0        4.532260   -0.265939    3.086515
     40          1           0        6.212951    0.248000    2.908464
     41          1           0        5.664995   -1.387312    1.118032
     42          1           0        6.049747    0.186870    0.429966
     43          1           0        2.330147    0.297633    1.623041
     44          1           0        4.673938   -1.018529   -1.640387
     45          1           0        2.251724   -0.873302   -2.465538
     46          8           0       -1.885597    0.359681   -1.022766
     47          1           0       -2.478748   -0.381234   -1.250031
     48          1           0       -2.210956    1.230040   -1.320581
     49         28           0       -0.021396    0.074009   -0.550891
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547746   0.000000
     3  C    2.531326   1.504872   0.000000
     4  C    2.995620   2.615454   1.381295   0.000000
     5  N    3.880403   2.585894   1.404315   2.204803   0.000000
     6  C    4.759285   3.717145   2.266877   2.214930   1.368381
     7  N    4.380863   3.757138   2.281018   1.410587   2.209118
     8  C    6.996069   7.962532   7.477479   6.290334   8.451623
     9  C    7.982170   8.743682   8.020256   6.723253   8.796588
    10  C    7.500143   8.025784   7.102896   5.752643   7.710122
    11  C    6.297552   6.716911   5.743514   4.383326   6.346309
    12  N    8.484176   8.813029   7.719299   6.360602   8.102202
    13  C    8.070006   8.173025   6.938531   5.609295   7.133287
    14  N    6.740707   6.846529   5.639442   4.291769   5.933606
    15  C    9.117439   8.776406   7.775386   7.179607   7.561650
    16  C    9.215082   8.670367   7.505274   6.933948   7.047829
    17  C    8.209902   7.656899   6.375902   5.691325   5.920708
    18  C    7.036669   6.639430   5.373580   4.532234   5.160208
    19  N    8.585984   7.887725   6.487670   5.824480   5.820138
    20  C    7.770839   7.107876   5.640814   4.862053   5.031181
    21  N    6.742313   6.268951   4.858268   3.914374   4.554331
    22  H    1.094289   2.176142   3.469657   4.078834   4.729413
    23  H    1.097129   2.201055   2.816755   2.956290   4.172970
    24  H    1.096865   2.199580   2.815025   2.966693   4.158677
    25  H    2.177643   1.099366   2.141378   3.307440   2.900172
    26  H    2.176936   1.099286   2.139858   3.315690   2.881489
    27  H    2.827185   3.023545   2.211860   1.076164   3.259168
    28  H    4.368470   2.890260   2.156000   3.187720   1.014987
    29  H    5.816548   4.696554   3.300146   3.264332   2.167432
    30  H    6.506476   7.507055   7.056126   5.876400   8.076717
    31  H    7.678493   8.760320   8.394854   7.262706   9.429535
    32  H    6.345634   7.297914   6.866433   5.754680   7.859864
    33  H    8.733707   9.521591   8.790064   7.469443   9.559153
    34  H    8.613400   9.356992   8.637755   7.372511   9.376356
    35  H    5.305486   5.855276   5.031595   3.714720   5.821626
    36  H    9.474361   9.822592   8.727968   7.372305   9.084381
    37  H    8.829820   8.781650   7.454855   6.183327   7.458698
    38  H    9.226966   9.040474   8.022991   7.264136   7.941414
    39  H    8.267139   7.948620   7.062804   6.567820   6.936960
    40  H   10.026029   9.669137   8.725691   8.201574   8.478027
    41  H    9.344035   8.653864   7.537434   7.157098   6.941462
    42  H   10.199885   9.661131   8.440127   7.800954   7.940114
    43  H    6.591067   6.386272   5.272971   4.402612   5.316480
    44  H    9.477995   8.692924   7.290903   6.711344   6.495915
    45  H    8.100670   7.368385   5.867382   5.125783   5.151344
    46  O    5.300140   5.317905   4.178198   2.937635   4.579765
    47  H    4.967089   4.885375   3.814806   2.784304   4.203106
    48  H    5.978745   6.154403   5.097196   3.842818   5.551534
    49  Ni   5.645520   5.401323   4.033312   2.795476   4.110990
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.343845   0.000000
     8  C    8.042223   6.729056   0.000000
     9  C    8.157782   6.845212   1.547661   0.000000
    10  C    6.929183   5.641143   2.528915   1.504554   0.000000
    11  C    5.597601   4.289547   2.987455   2.612889   1.381404
    12  N    7.129957   5.938196   3.879865   2.588246   1.404573
    13  C    6.046264   4.947593   4.756277   3.718721   2.267672
    14  N    4.943482   3.746838   4.372576   3.754696   2.279714
    15  C    6.845882   6.579311   8.270312   7.772216   6.883656
    16  C    6.171528   6.075043   8.808877   8.220934   7.108465
    17  C    4.906921   4.716686   7.941505   7.372001   6.118724
    18  C    4.182097   3.691903   6.680383   6.236458   4.987422
    19  N    4.638286   4.612517   8.591998   7.950812   6.564995
    20  C    3.731446   3.557269   7.905976   7.326677   5.873230
    21  N    3.364999   2.800494   6.678986   6.226573   4.826082
    22  H    5.733534   5.450115   7.681746   8.783596   8.420332
    23  H    4.877559   4.327130   6.588705   7.580261   7.116120
    24  H    4.863968   4.326873   6.274880   7.274464   6.860726
    25  H    4.114162   4.322700   8.766133   9.555516   8.818477
    26  H    4.098766   4.321819   8.533268   9.315461   8.614077
    27  H    3.237748   2.186352   5.314563   5.876170   5.052551
    28  H    2.120842   3.182454   9.434766   9.800126   8.714338
    29  H    1.077367   2.165938   8.799015   8.762022   7.441894
    30  H    7.713586   6.388885   1.096802   2.200393   2.813470
    31  H    9.082381   7.778177   1.094323   2.176157   3.467907
    32  H    7.532778   6.271602   1.096773   2.200438   2.813472
    33  H    8.881927   7.555513   2.178010   1.099085   2.141562
    34  H    8.724800   7.455206   2.176841   1.099083   2.140059
    35  H    5.277955   3.947645   2.815855   3.019519   2.212209
    36  H    8.079567   6.916621   4.371016   2.894613   2.156479
    37  H    6.256484   5.313191   5.814886   4.700166   3.301976
    38  H    7.161240   6.696545   7.537438   6.929296   6.114156
    39  H    6.384083   6.135466   7.965122   7.670405   6.839553
    40  H    7.812263   7.620244   9.161836   8.652276   7.842497
    41  H    6.167855   6.300881   9.658024   9.166765   8.039600
    42  H    6.966623   6.849573   9.320452   8.571568   7.447985
    43  H    4.536147   3.881999   5.967150   5.657368   4.572972
    44  H    5.322100   5.453254   9.556365   8.852493   7.459443
    45  H    3.794436   3.734968   8.425241   7.826281   6.334385
    46  O    3.831994   2.657626   5.357509   5.352351   4.201239
    47  H    3.620573   2.644596   6.071304   6.209244   5.132431
    48  H    4.794068   3.616112   5.006862   4.897393   3.815006
    49  Ni   3.052038   1.910389   5.636094   5.398453   4.032053
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205309   0.000000
    13  C    2.216079   1.368800   0.000000
    14  N    1.409826   2.208121   1.343873   0.000000
    15  C    6.550894   6.593709   6.091429   6.056460   0.000000
    16  C    6.635622   6.639470   5.858088   5.840455   1.542460
    17  C    5.484473   5.666710   4.707960   4.554399   2.555906
    18  C    4.219212   4.758469   3.839108   3.414844   3.108235
    19  N    5.858626   5.961729   4.792622   4.686726   3.873795
    20  C    5.018253   5.350510   4.063050   3.762696   4.798721
    21  N    3.872499   4.547660   3.375445   2.785548   4.468276
    22  H    7.271280   9.465581   9.112635   7.790918   9.963301
    23  H    5.925842   8.123471   7.743344   6.415347   9.546022
    24  H    5.727567   7.885487   7.563941   6.273741   8.340592
    25  H    7.489984   9.581940   8.894561   7.564855   9.737441
    26  H    7.333951   9.381517   8.738964   7.444809   8.576429
    27  H    3.723854   5.844892   5.294587   3.953371   7.360743
    28  H    7.354588   9.081115   8.081144   6.910465   8.081524
    29  H    6.171303   7.450694   6.253673   5.309660   6.794880
    30  H    2.949403   4.168582   4.870934   4.317776   8.838755
    31  H    4.071113   4.730682   5.732177   5.442620   9.047652
    32  H    2.955994   4.159802   4.861539   4.316977   7.556723
    33  H    3.308267   2.901330   4.116076   4.322843   8.707513
    34  H    3.311725   2.888175   4.103721   4.319915   7.422154
    35  H    1.076409   3.259924   3.239176   2.186408   6.883524
    36  H    3.188319   1.015050   2.120920   3.181540   6.978285
    37  H    3.265195   2.169858   1.077652   2.165411   6.070505
    38  H    5.964904   5.781354   5.440557   5.556694   1.096836
    39  H    6.375558   6.766863   6.282987   6.023621   1.097046
    40  H    7.587498   7.524022   7.084300   7.119786   1.094338
    41  H    7.452811   7.629830   6.779422   6.641895   2.169391
    42  H    7.117430   6.790077   6.025257   6.235398   2.169849
    43  H    3.848821   4.589452   3.930639   3.402979   3.008303
    44  H    6.807597   6.751668   5.575182   5.588278   4.313137
    45  H    5.456883   5.753769   4.397782   4.124528   5.847991
    46  O    2.984211   4.565152   3.800238   2.658780   7.908816
    47  H    3.903166   5.536224   4.755199   3.618116   8.566923
    48  H    2.814534   4.162436   3.568019   2.631867   8.386229
    49  Ni   2.794015   4.109155   3.049489   1.908124   6.041708
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506900   0.000000
    18  C    2.655501   1.388700   0.000000
    19  N    2.548030   1.403611   2.213465   0.000000
    20  C    3.696738   2.264182   2.221643   1.364878   0.000000
    21  N    3.762378   2.273046   1.404174   2.205245   1.347544
    22  H   10.130448   9.192200   8.041527   9.608120   8.830691
    23  H    9.583846   8.464806   7.227771   8.744368   7.798199
    24  H    8.581276   7.659617   6.455317   8.190858   7.470669
    25  H    9.530216   8.469484   7.495710   8.564299   7.717975
    26  H    8.536277   7.676375   6.764258   8.006355   7.391154
    27  H    7.284623   6.062815   4.776180   6.323815   5.354563
    28  H    7.515656   6.490187   5.882872   6.338086   5.660607
    29  H    5.904170   4.658869   4.214995   4.134797   3.297601
    30  H    9.238371   8.233484   6.917599   8.750051   7.917037
    31  H    9.694006   8.909197   7.673866   9.614643   8.971471
    32  H    8.185099   7.388965   6.113829   8.156486   7.553238
    33  H    9.082739   8.194814   7.097006   8.660894   7.976254
    34  H    8.024194   7.357102   6.326088   8.067942   7.618551
    35  H    7.033075   5.880361   4.525288   6.308021   5.427539
    36  H    7.062123   6.220759   5.463425   6.511461   6.019457
    37  H    5.624330   4.494376   3.910487   4.352869   3.704434
    38  H    2.196491   2.844150   3.126939   4.143644   4.915366
    39  H    2.197363   2.849676   3.049267   4.219271   4.964412
    40  H    2.171563   3.486906   4.184972   4.698353   5.749077
    41  H    1.099926   2.134631   3.296019   2.881154   4.081852
    42  H    1.099744   2.134072   3.374745   2.776633   4.029957
    43  H    3.100043   2.226543   1.076707   3.270085   3.243449
    44  H    2.823606   2.153081   3.195474   1.014899   2.119228
    45  H    4.669318   3.299389   3.270560   2.167110   1.078383
    46  O    7.509714   6.062961   4.894712   5.881529   4.613586
    47  H    8.108877   6.649879   5.524056   6.384768   5.084804
    48  H    8.030447   6.600033   5.439708   6.417652   5.161682
    49  Ni   5.570416   4.121206   2.975207   4.029169   2.864547
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.806952   0.000000
    23  H    6.769358   1.766362   0.000000
    24  H    6.339861   1.767334   1.787226   0.000000
    25  H    6.991984   2.494961   2.540784   3.097150   0.000000
    26  H    6.582219   2.495654   3.097783   2.537253   1.761214
    27  H    4.247069   3.905498   2.590144   2.608545   3.769191
    28  H    5.338332   5.057181   4.767658   4.751526   2.966366
    29  H    3.337811   6.767689   5.939746   5.920681   5.006782
    30  H    6.709817   7.190476   5.956480   5.922464   8.214823
    31  H    7.742299   8.259887   7.275326   6.939879   9.557004
    32  H    6.262754   7.019226   6.088162   5.520501   8.176827
    33  H    6.962556   9.523690   8.228019   8.101064  10.267724
    34  H    6.536993   9.394114   8.319581   7.813478  10.234762
    35  H    4.190174   6.248724   4.920289   4.732913   6.636155
    36  H    5.339954  10.442889   9.109728   8.852873  10.596640
    37  H    3.376554   9.896225   8.528045   8.369088   9.464354
    38  H    4.454174  10.096794   9.563062   8.402554  10.025519
    39  H    4.432495   9.060812   8.772939   7.466645   8.937340
    40  H    5.525163  10.826528  10.510064   9.229336  10.633460
    41  H    4.288026  10.216087   9.799298   8.767813   9.469871
    42  H    4.318161  11.140946  10.511560   9.574696  10.497508
    43  H    2.179220   7.552184   6.826779   5.880628   7.334029
    44  H    3.180338  10.489533   9.650059   9.120677   9.317599
    45  H    2.170968   9.166752   8.032450   7.930084   7.847275
    46  O    3.816776   6.338336   4.711508   5.254153   5.739613
    47  H    4.397171   5.967378   4.309230   5.122125   5.142713
    48  H    4.395264   6.977104   5.293718   5.900912   6.558746
    49  Ni   1.888786   6.738430   5.416649   5.365742   6.040392
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.779969   0.000000
    28  H    2.943579   4.217322   0.000000
    29  H    4.985190   4.249838   2.560219   0.000000
    30  H    8.187636   4.861290   9.061056   8.510095   0.000000
    31  H    9.304888   6.256865  10.398686   9.862512   1.766195
    32  H    7.766733   4.802114   8.815318   8.321574   1.786879
    33  H   10.164821   6.613156  10.571690   9.459271   2.540705
    34  H    9.830958   6.567487  10.361935   9.289754   3.097111
    35  H    6.497963   2.893174   6.829495   6.007662   2.582804
    36  H   10.377368   6.856397  10.054860   8.344588   4.764762
    37  H    9.321537   6.022399   8.352081   6.279492   5.932774
    38  H    8.941034   7.301846   8.566386   7.183750   8.177627
    39  H    7.678465   6.746341   7.437049   6.458059   8.499632
    40  H    9.388463   8.395998   8.930264   7.716982   9.788752
    41  H    8.414449   7.634168   7.268685   5.813045  10.041559
    42  H    9.572891   8.131182   8.413106   6.606956   9.781917
    43  H    6.474720   4.463186   6.084497   4.793485   6.290958
    44  H    8.776119   7.268756   6.909705   4.662612   9.720418
    45  H    7.743474   5.675300   5.732789   3.204358   8.323806
    46  O    6.184741   2.698616   5.539112   4.414078   4.765399
    47  H    5.829770   2.705976   5.098689   4.243904   5.382548
    48  H    7.048962   3.442031   6.507410   5.324208   4.353947
    49  Ni   5.993978   2.887313   5.064784   3.447387   5.401971
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.766516   0.000000
    33  H    2.495629   3.097914   0.000000
    34  H    2.495796   2.538099   1.760624   0.000000
    35  H    3.893592   2.591853   3.769308   3.772802   0.000000
    36  H    5.062302   4.756851   2.967411   2.955233   4.218179
    37  H    6.768321   5.920011   5.010177   4.994132   4.250662
    38  H    8.275714   6.891927   7.834267   6.501544   6.398567
    39  H    8.734378   7.150854   8.671757   7.373930   6.539355
    40  H    9.880141   8.431891   9.582025   8.211886   7.924424
    41  H   10.554841   8.979181  10.053015   9.006676   7.753822
    42  H   10.190599   8.784294   9.356894   8.323404   7.645232
    43  H    6.911645   5.294142   6.608511   5.680529   4.037555
    44  H   10.573506   9.142689   9.524448   8.941171   7.293914
    45  H    9.506466   8.169412   8.371982   8.218619   5.870951
    46  O    6.394946   5.329617   5.756837   6.222681   2.790777
    47  H    7.071101   6.020160   6.589003   7.109259   3.560953
    48  H    6.006218   5.176241   5.139982   5.840752   2.784682
    49  Ni   6.728922   5.358554   6.035988   5.995161   2.887264
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563077   0.000000
    38  H    6.079937   5.464327   0.000000
    39  H    7.266964   6.418130   1.782648   0.000000
    40  H    7.827032   7.018253   1.769260   1.766510   0.000000
    41  H    8.101311   6.539026   3.091977   2.532882   2.485990
    42  H    7.077043   5.626033   2.536357   3.092742   2.484618
    43  H    5.319714   4.253486   2.884640   2.703456   4.090348
    44  H    7.219001   4.996749   4.669133   4.788535   4.966357
    45  H    6.405487   3.928403   5.957703   6.032829   6.769678
    46  O    5.514197   4.355880   7.667849   7.646337   9.002972
    47  H    6.477971   5.248249   8.414333   8.244584   9.655809
    48  H    5.045607   4.167829   8.032152   8.193376   9.476889
    49  Ni   5.062982   3.442434   5.879006   5.837985   7.131935
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760545   0.000000
    43  H    3.770317   3.907828   0.000000
    44  H    2.954162   2.762644   4.227955   0.000000
    45  H    4.975601   4.892125   4.253670   2.563023   0.000000
    46  O    8.040301   8.069075   4.977613   6.731152   4.551841
    47  H    8.540520   8.710934   5.642771   7.191623   4.908864
    48  H    8.650317   8.508339   5.491439   7.249835   5.064631
    49  Ni   6.103754   6.150902   3.210255   4.942348   3.119350
                   46         47         48         49
    46  O    0.000000
    47  H    0.975927   0.000000
    48  H    0.975744   1.634898   0.000000
    49  Ni   1.944098   2.595115   2.592875   0.000000
 Stoichiometry    C15H26N6NiO(2+)
 Framework group  C1[X(C15H26N6NiO)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.589026    2.015078    1.891721
      2          6           0       -4.997716    0.647184    1.293928
      3          6           0       -3.905417    0.052311    0.446786
      4          6           0       -2.656451    0.551330    0.132081
      5          7           0       -3.965593   -1.190585   -0.204129
      6          6           0       -2.793472   -1.417832   -0.872678
      7          7           0       -1.974049   -0.368217   -0.691640
      8          6           0        1.932618    4.542786    1.737389
      9          6           0        3.117494    3.887779    0.987530
     10          6           0        2.678134    2.703932    0.169513
     11          6           0        1.417046    2.164940    0.003918
     12          7           0        3.518164    1.887982   -0.605986
     13          6           0        2.780251    0.901982   -1.203399
     14          7           0        1.491059    1.048020   -0.853182
     15          6           0        2.504165   -3.631621    2.855630
     16          6           0        2.147526   -4.260075    1.492899
     17          6           0        1.521173   -3.294150    0.520572
     18          6           0        1.060971   -1.989923    0.645847
     19          7           0        1.280848   -3.633871   -0.819934
     20          6           0        0.702495   -2.579745   -1.465859
     21          7           0        0.556752   -1.563263   -0.593278
     22          1           0       -5.408460    2.412398    2.498462
     23          1           0       -4.375991    2.750194    1.105647
     24          1           0       -3.711285    1.921377    2.542799
     25          1           0       -5.909176    0.767010    0.691029
     26          1           0       -5.251388   -0.047406    2.107333
     27          1           0       -2.215703    1.479605    0.451728
     28          1           0       -4.759947   -1.822226   -0.189003
     29          1           0       -2.583512   -2.304031   -1.448255
     30          1           0        1.172580    4.915537    1.039985
     31          1           0        2.291031    5.397594    2.319099
     32          1           0        1.463491    3.841444    2.438066
     33          1           0        3.597005    4.631226    0.335346
     34          1           0        3.880665    3.571636    1.712517
     35          1           0        0.493348    2.495220    0.447035
     36          1           0        4.519249    2.014242   -0.716503
     37          1           0        3.186086    0.141775   -1.850483
     38          1           0        3.226891   -2.813984    2.745242
     39          1           0        1.613812   -3.247046    3.368353
     40          1           0        2.954963   -4.388663    3.504663
     41          1           0        1.459346   -5.103256    1.651927
     42          1           0        3.055705   -4.683408    1.039648
     43          1           0        1.062044   -1.356380    1.516433
     44          1           0        1.510306   -4.526476   -1.244934
     45          1           0        0.427941   -2.576999   -2.508702
     46          8           0       -0.865880    1.740170   -1.870471
     47          1           0       -1.782606    1.795134   -2.200662
     48          1           0       -0.276498    2.430560   -2.228336
     49         28           0       -0.163638    0.119973   -1.057246
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2045550      0.1806125      0.1213430
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       91 beta electrons
       nuclear repulsion energy      2236.2331514693 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13279 LenP2D=   52545.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.42D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Ni_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000089   -0.000696   -0.000571 Ang=   0.10 deg.
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1159.76612554     A.U. after   12 cycles
            NFock= 12  Conv=0.65D-08     -V/T= 2.0636
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13279 LenP2D=   52545.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000005965    0.000013753   -0.000014025
      3        6          -0.000045049   -0.000002272   -0.000008223
      4        6           0.000016009   -0.000076579   -0.000044281
      5        7           0.000050832    0.000001137    0.000029694
      6        6          -0.000003258   -0.000137402   -0.000122694
      7        7          -0.000266510    0.000246326    0.000249426
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000126254   -0.000078232   -0.000054826
     10        6          -0.000011569   -0.000077938    0.000175860
     11        6          -0.000016105    0.000093586   -0.000109761
     12        7          -0.000017958    0.000068377   -0.000011688
     13        6          -0.000044217   -0.000031476    0.000013941
     14        7          -0.000066700   -0.000105350    0.000010953
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000019201   -0.000023737   -0.000022358
     17        6           0.000059312   -0.000018186    0.000023411
     18        6          -0.000024923    0.000015997   -0.000100725
     19        7           0.000017144   -0.000010402    0.000014307
     20        6          -0.000055004    0.000044112   -0.000017580
     21        7           0.000093010    0.000324949    0.000092271
     22        1           0.000001203   -0.000005659    0.000006364
     23        1           0.000012403    0.000008789   -0.000009968
     24        1           0.000009520    0.000032828   -0.000000250
     25        1          -0.000018881   -0.000012955    0.000006462
     26        1           0.000015388   -0.000016637    0.000004835
     27        1          -0.000012487    0.000030812   -0.000009163
     28        1           0.000026058   -0.000026724    0.000018334
     29        1           0.000012014   -0.000012443   -0.000006830
     30        1          -0.000147212   -0.000057559   -0.000080518
     31        1          -0.000010024    0.000028425   -0.000043746
     32        1           0.000083125   -0.000110660    0.000019486
     33        1          -0.000115147    0.000122410   -0.000067130
     34        1           0.000110108    0.000089269    0.000077104
     35        1           0.000000282   -0.000024228    0.000009367
     36        1          -0.000003904    0.000015580    0.000017601
     37        1           0.000022707    0.000005480    0.000013622
     38        1           0.000003410   -0.000005352   -0.000001588
     39        1           0.000001169    0.000001118    0.000002251
     40        1          -0.000001929    0.000002034    0.000004327
     41        1           0.000003376    0.000001555   -0.000004386
     42        1           0.000007329    0.000007320    0.000007992
     43        1           0.000007507   -0.000002115    0.000007273
     44        1           0.000001844   -0.000003693    0.000003898
     45        1           0.000008090    0.000011877   -0.000011650
     46        8           0.000325838    0.000216860    0.000361510
     47        1           0.000000701   -0.000106911    0.000004712
     48        1          -0.000050654    0.000145434   -0.000273469
     49       28          -0.000080537   -0.000644239   -0.000264894
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000644239 RMS     0.000101065

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000249533 RMS     0.000045723
 Search for a local minimum.
 Step number  22 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   17   18   19   20   21
                                                     22
 DE= -1.41D-05 DEPred=-9.21D-06 R= 1.53D+00
 TightC=F SS=  1.41D+00  RLast= 5.97D-02 DXNew= 5.0454D+00 1.7915D-01
 Trust test= 1.53D+00 RLast= 5.97D-02 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  0
     Eigenvalues ---    0.00168   0.00199   0.00230   0.00237   0.00268
     Eigenvalues ---    0.00347   0.00731   0.00951   0.01027   0.01322
     Eigenvalues ---    0.01374   0.01403   0.01475   0.01484   0.01592
     Eigenvalues ---    0.01784   0.01823   0.01845   0.01886   0.01929
     Eigenvalues ---    0.01971   0.02016   0.02061   0.02152   0.02235
     Eigenvalues ---    0.02243   0.02295   0.02321   0.02580   0.03239
     Eigenvalues ---    0.03713   0.03939   0.03979   0.04153   0.04382
     Eigenvalues ---    0.04632   0.05281   0.05303   0.05310   0.05379
     Eigenvalues ---    0.05385   0.05472   0.05575   0.05603   0.05626
     Eigenvalues ---    0.06027   0.08722   0.09310   0.09408   0.09607
     Eigenvalues ---    0.10947   0.11722   0.12068   0.12614   0.13010
     Eigenvalues ---    0.13047   0.13768   0.14290   0.15880   0.15969
     Eigenvalues ---    0.15990   0.15995   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16002   0.16004   0.16009
     Eigenvalues ---    0.16021   0.16027   0.16053   0.16077   0.16108
     Eigenvalues ---    0.16181   0.16303   0.16968   0.21587   0.22200
     Eigenvalues ---    0.22544   0.22804   0.22858   0.23233   0.23322
     Eigenvalues ---    0.23737   0.24179   0.24771   0.25157   0.25238
     Eigenvalues ---    0.25520   0.27455   0.27905   0.28024   0.31744
     Eigenvalues ---    0.32163   0.32241   0.33710   0.33719   0.33758
     Eigenvalues ---    0.33838   0.33860   0.34018   0.34021   0.34028
     Eigenvalues ---    0.34078   0.34121   0.34181   0.34238   0.34268
     Eigenvalues ---    0.34411   0.35583   0.36022   0.36197   0.36272
     Eigenvalues ---    0.36332   0.36361   0.36884   0.39061   0.39412
     Eigenvalues ---    0.40314   0.42652   0.42864   0.43042   0.45323
     Eigenvalues ---    0.45423   0.45573   0.45597   0.45607   0.45941
     Eigenvalues ---    0.49515   0.49889   0.50199   0.53083   0.54341
     Eigenvalues ---    0.54435   0.54849   0.566501000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    22   21   20   19   18
 RFO step:  Lambda=-1.37740216D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.03811    0.24212   -0.24368   -0.16639    0.12985
 Iteration  1 RMS(Cart)=  0.00328941 RMS(Int)=  0.00001112
 Iteration  2 RMS(Cart)=  0.00000742 RMS(Int)=  0.00000969
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000969
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39524  -0.00001   0.00000   0.00000   0.00000  -6.39524
    Y1       -5.00425   0.00003   0.00000   0.00000   0.00000  -5.00425
    Z1        5.81252  -0.00001   0.00000   0.00000   0.00000   5.81252
    X8       -3.86641  -0.00001   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95291  -0.00009   0.00000   0.00000   0.00000   7.95291
    Z8        5.10348  -0.00009   0.00000   0.00000   0.00000   5.10348
   X15        9.87686   0.00002   0.00000   0.00000   0.00000   9.87686
   Y15        0.52826   0.00000   0.00000   0.00000   0.00000   0.52826
   Z15        4.60240  -0.00001   0.00000   0.00000   0.00000   4.60240
    R1        2.92482  -0.00001  -0.00014   0.00008  -0.00005   2.92476
    R2        2.06791   0.00001   0.00001   0.00000   0.00001   2.06792
    R3        2.07327   0.00000   0.00011  -0.00006   0.00004   2.07332
    R4        2.07277   0.00003   0.00004   0.00003   0.00006   2.07284
    R5        2.84380  -0.00001  -0.00002   0.00004   0.00002   2.84381
    R6        2.07750   0.00002   0.00010   0.00000   0.00010   2.07760
    R7        2.07735   0.00002   0.00003  -0.00001   0.00002   2.07737
    R8        2.61027   0.00003   0.00005   0.00008   0.00012   2.61039
    R9        2.65377   0.00003   0.00002  -0.00006  -0.00004   2.65373
   R10        2.66562  -0.00004   0.00006  -0.00001   0.00004   2.66566
   R11        2.03365   0.00003   0.00009  -0.00002   0.00007   2.03372
   R12        2.58587   0.00000   0.00009   0.00004   0.00014   2.58600
   R13        1.91805   0.00003   0.00003   0.00002   0.00005   1.91809
   R14        2.53950   0.00017  -0.00007   0.00015   0.00008   2.53958
   R15        2.03593   0.00002   0.00005   0.00000   0.00005   2.03597
   R16        3.61011   0.00006  -0.00023   0.00106   0.00082   3.61093
   R17        2.92465   0.00006  -0.00007   0.00018   0.00012   2.92477
   R18        2.07266   0.00018   0.00028   0.00013   0.00041   2.07306
   R19        2.06797   0.00000   0.00005  -0.00005   0.00000   2.06797
   R20        2.07260   0.00012   0.00030   0.00004   0.00034   2.07294
   R21        2.84319   0.00000   0.00010  -0.00003   0.00007   2.84326
   R22        2.07697   0.00018   0.00029   0.00012   0.00041   2.07738
   R23        2.07697   0.00016   0.00037   0.00005   0.00041   2.07738
   R24        2.61048   0.00003   0.00000   0.00007   0.00006   2.61053
   R25        2.65426  -0.00001  -0.00017   0.00004  -0.00012   2.65413
   R26        2.66418   0.00004   0.00007   0.00001   0.00007   2.66426
   R27        2.03412   0.00002   0.00000   0.00001   0.00000   2.03412
   R28        2.58666   0.00006   0.00015  -0.00003   0.00013   2.58678
   R29        1.91817   0.00001   0.00000   0.00001   0.00001   1.91818
   R30        2.53955   0.00001  -0.00001   0.00004   0.00004   2.53959
   R31        2.03647   0.00000   0.00004  -0.00002   0.00002   2.03649
   R32        3.60583   0.00003   0.00029  -0.00003   0.00025   3.60608
   R33        2.91483   0.00001   0.00001   0.00000   0.00001   2.91484
   R34        2.07272  -0.00001   0.00002  -0.00002   0.00000   2.07272
   R35        2.07312   0.00000   0.00000   0.00000   0.00001   2.07312
   R36        2.06800   0.00000   0.00000   0.00000   0.00000   2.06800
   R37        2.84763  -0.00002   0.00003   0.00000   0.00003   2.84765
   R38        2.07856   0.00000   0.00002  -0.00002   0.00000   2.07856
   R39        2.07821   0.00000   0.00000   0.00001   0.00001   2.07822
   R40        2.62426   0.00002  -0.00005   0.00009   0.00004   2.62431
   R41        2.65244  -0.00001   0.00006  -0.00004   0.00002   2.65246
   R42        2.65350  -0.00005  -0.00001  -0.00005  -0.00006   2.65345
   R43        2.03468   0.00000   0.00002  -0.00001   0.00001   2.03469
   R44        2.57925   0.00004  -0.00004   0.00005   0.00000   2.57925
   R45        1.91788   0.00000   0.00000   0.00000   0.00000   1.91788
   R46        2.54649   0.00000   0.00004  -0.00001   0.00003   2.54652
   R47        2.03785   0.00001   0.00000   0.00000   0.00000   2.03785
   R48        3.56929   0.00003   0.00049   0.00001   0.00051   3.56980
   R49        1.84423   0.00008   0.00006   0.00007   0.00013   1.84436
   R50        1.84389   0.00023  -0.00008   0.00028   0.00020   1.84409
   R51        3.67381  -0.00025  -0.00069  -0.00097  -0.00166   3.67215
    A1        1.91486   0.00000  -0.00008   0.00011   0.00002   1.91488
    A2        1.94628  -0.00001   0.00006  -0.00011  -0.00006   1.94622
    A3        1.94450   0.00001  -0.00010   0.00018   0.00008   1.94458
    A4        1.87485   0.00001   0.00006  -0.00004   0.00002   1.87486
    A5        1.87668   0.00000   0.00001   0.00005   0.00007   1.87674
    A6        1.90408  -0.00001   0.00006  -0.00019  -0.00013   1.90395
    A7        1.95533  -0.00005   0.00013  -0.00001   0.00010   1.95543
    A8        1.91177   0.00001  -0.00014  -0.00003  -0.00016   1.91161
    A9        1.91089   0.00002   0.00007   0.00010   0.00018   1.91107
   A10        1.91362   0.00003  -0.00023   0.00003  -0.00020   1.91343
   A11        1.91162   0.00000   0.00021  -0.00002   0.00020   1.91181
   A12        1.85807  -0.00001  -0.00004  -0.00009  -0.00013   1.85794
   A13        2.26758  -0.00003  -0.00014   0.00007  -0.00009   2.26749
   A14        2.18914   0.00000   0.00006  -0.00004   0.00004   2.18917
   A15        1.82646   0.00002   0.00009  -0.00003   0.00006   1.82651
   A16        1.91236   0.00002  -0.00013   0.00014   0.00000   1.91237
   A17        2.23226   0.00001  -0.00001  -0.00004  -0.00005   2.23221
   A18        2.13841  -0.00003   0.00013  -0.00011   0.00002   2.13843
   A19        1.91424  -0.00001  -0.00004  -0.00003  -0.00006   1.91418
   A20        2.18635   0.00001   0.00013   0.00000   0.00013   2.18648
   A21        2.18256   0.00000  -0.00009   0.00003  -0.00007   2.18249
   A22        1.90369  -0.00001  -0.00004   0.00012   0.00007   1.90375
   A23        2.17068  -0.00001  -0.00015  -0.00009  -0.00024   2.17044
   A24        2.20881   0.00001   0.00019  -0.00002   0.00017   2.20899
   A25        1.86800  -0.00002   0.00012  -0.00019  -0.00005   1.86795
   A26        1.98627   0.00015   0.00030   0.00038   0.00068   1.98695
   A27        2.42137  -0.00012  -0.00056   0.00004  -0.00047   2.42091
   A28        1.94580   0.00002   0.00005   0.00001   0.00006   1.94586
   A29        1.91495  -0.00004  -0.00003  -0.00005  -0.00009   1.91486
   A30        1.94590  -0.00005  -0.00006  -0.00012  -0.00018   1.94571
   A31        1.87495   0.00000   0.00009  -0.00015  -0.00007   1.87489
   A32        1.90407   0.00001  -0.00009   0.00004  -0.00005   1.90402
   A33        1.87549   0.00007   0.00005   0.00028   0.00034   1.87582
   A34        1.95289  -0.00009  -0.00029   0.00004  -0.00026   1.95263
   A35        1.91265  -0.00002   0.00001  -0.00014  -0.00012   1.91253
   A36        1.91107   0.00004   0.00002   0.00007   0.00009   1.91116
   A37        1.91455   0.00006   0.00006   0.00021   0.00028   1.91482
   A38        1.91248   0.00003   0.00015  -0.00014   0.00002   1.91250
   A39        1.85776  -0.00001   0.00007  -0.00006   0.00001   1.85777
   A40        2.26369   0.00010  -0.00010   0.00031   0.00019   2.26388
   A41        2.19276  -0.00007   0.00007  -0.00028  -0.00019   2.19257
   A42        1.82671  -0.00003   0.00003  -0.00002   0.00001   1.82672
   A43        1.91141   0.00006   0.00000   0.00007   0.00007   1.91148
   A44        2.23232  -0.00001   0.00012   0.00006   0.00018   2.23250
   A45        2.13934  -0.00004  -0.00010  -0.00015  -0.00025   2.13909
   A46        1.91455   0.00000   0.00004  -0.00006  -0.00002   1.91452
   A47        2.18670  -0.00002   0.00007  -0.00003   0.00003   2.18673
   A48        2.18189   0.00002  -0.00010   0.00010  -0.00001   2.18188
   A49        1.90196   0.00004  -0.00005   0.00013   0.00007   1.90203
   A50        2.17390  -0.00003  -0.00001  -0.00012  -0.00013   2.17377
   A51        2.20733  -0.00001   0.00006  -0.00001   0.00005   2.20738
   A52        1.87013  -0.00007  -0.00001  -0.00012  -0.00013   1.87001
   A53        1.98757   0.00003  -0.00026   0.00038   0.00009   1.98766
   A54        2.42064   0.00003   0.00019  -0.00042  -0.00020   2.42044
   A55        1.94675   0.00000   0.00009  -0.00007   0.00001   1.94677
   A56        1.94775   0.00000  -0.00001   0.00002   0.00000   1.94775
   A57        1.91491   0.00001  -0.00004   0.00006   0.00002   1.91493
   A58        1.89704   0.00000  -0.00002  -0.00001  -0.00002   1.89702
   A59        1.87963   0.00000  -0.00005   0.00003  -0.00002   1.87961
   A60        1.87512   0.00000   0.00003  -0.00003   0.00000   1.87512
   A61        1.98778  -0.00003   0.00014   0.00000   0.00014   1.98792
   A62        1.90632   0.00001   0.00003   0.00000   0.00003   1.90634
   A63        1.90712   0.00000  -0.00004  -0.00008  -0.00012   1.90700
   A64        1.90140   0.00001  -0.00003   0.00000  -0.00003   1.90136
   A65        1.90082   0.00002  -0.00011   0.00010  -0.00001   1.90081
   A66        1.85582   0.00000   0.00000  -0.00002  -0.00002   1.85580
   A67        2.32067  -0.00002   0.00012   0.00008   0.00020   2.32087
   A68        2.13207   0.00004  -0.00012  -0.00003  -0.00015   2.13192
   A69        1.83043  -0.00002   0.00000  -0.00006  -0.00006   1.83037
   A70        1.90155   0.00003   0.00000   0.00009   0.00010   1.90165
   A71        2.24622  -0.00003  -0.00001  -0.00007  -0.00008   2.24614
   A72        2.13541  -0.00001   0.00001  -0.00002  -0.00002   2.13540
   A73        1.91516  -0.00001   0.00001  -0.00003  -0.00002   1.91514
   A74        2.18229   0.00000  -0.00008  -0.00001  -0.00008   2.18221
   A75        2.18571   0.00001   0.00007   0.00003   0.00010   2.18581
   A76        1.89860   0.00000  -0.00002   0.00009   0.00006   1.89867
   A77        2.17426  -0.00001   0.00005  -0.00008  -0.00003   2.17424
   A78        2.21023   0.00001  -0.00003  -0.00001  -0.00004   2.21019
   A79        1.87904  -0.00001   0.00002  -0.00010  -0.00009   1.87895
   A80        2.24530   0.00007   0.00053   0.00027   0.00080   2.24610
   A81        2.15846  -0.00006  -0.00056  -0.00016  -0.00073   2.15774
   A82        1.98608   0.00002  -0.00027  -0.00001  -0.00022   1.98587
   A83        2.12677  -0.00011  -0.00055  -0.00017  -0.00066   2.12611
   A84        2.12339   0.00005  -0.00053  -0.00022  -0.00069   2.12271
   A85        2.75348  -0.00014   0.00035  -0.00081  -0.00048   2.75300
   A86        1.65760   0.00010  -0.00016   0.00040   0.00026   1.65786
   A87        1.52149  -0.00008  -0.00024  -0.00035  -0.00057   1.52092
   A88        1.64729  -0.00003   0.00004   0.00005   0.00009   1.64738
   A89        1.52342   0.00004   0.00006  -0.00007  -0.00004   1.52339
   A90        2.95815  -0.00001   0.00062   0.00025   0.00087   2.95902
    D1        3.14110   0.00001   0.00037   0.00024   0.00060  -3.14148
    D2        1.01362   0.00000   0.00068   0.00022   0.00090   1.01452
    D3       -1.01775  -0.00001   0.00077   0.00028   0.00105  -1.01671
    D4        1.06614   0.00001   0.00031   0.00029   0.00061   1.06674
    D5       -1.06134  -0.00001   0.00062   0.00027   0.00090  -1.06044
    D6       -3.09272  -0.00001   0.00072   0.00033   0.00105  -3.09167
    D7       -1.06595   0.00002   0.00027   0.00049   0.00076  -1.06520
    D8        3.08975   0.00001   0.00058   0.00047   0.00105   3.09080
    D9        1.05837   0.00000   0.00067   0.00053   0.00120   1.05957
   D10       -0.01844   0.00000  -0.00564   0.00099  -0.00466  -0.02310
   D11        3.11620  -0.00003  -0.00479   0.00082  -0.00397   3.11223
   D12        2.10798   0.00000  -0.00590   0.00097  -0.00493   2.10305
   D13       -1.04057  -0.00002  -0.00505   0.00080  -0.00425  -1.04481
   D14       -2.14235   0.00001  -0.00596   0.00088  -0.00509  -2.14744
   D15        0.99229  -0.00001  -0.00511   0.00071  -0.00440   0.98788
   D16        3.13590  -0.00003   0.00069  -0.00034   0.00034   3.13624
   D17        0.01292   0.00000   0.00136   0.00066   0.00201   0.01493
   D18        0.00016  -0.00001  -0.00003  -0.00020  -0.00024  -0.00008
   D19       -3.12282   0.00002   0.00064   0.00080   0.00143  -3.12139
   D20       -3.13173   0.00001  -0.00087  -0.00034  -0.00120  -3.13294
   D21        0.01852   0.00000  -0.00031  -0.00071  -0.00103   0.01750
   D22        0.00435  -0.00001  -0.00019  -0.00047  -0.00066   0.00369
   D23       -3.12858  -0.00001   0.00036  -0.00084  -0.00048  -3.12906
   D24       -0.00463   0.00004   0.00024   0.00081   0.00105  -0.00357
   D25       -3.03974   0.00006   0.00087  -0.00084  -0.00001  -3.03975
   D26        3.11955   0.00001  -0.00039  -0.00013  -0.00051   3.11904
   D27        0.08444   0.00003   0.00024  -0.00178  -0.00157   0.08286
   D28       -0.00746   0.00003   0.00035   0.00101   0.00136  -0.00610
   D29        3.13612  -0.00001   0.00087  -0.00027   0.00058   3.13671
   D30        3.12549   0.00004  -0.00020   0.00138   0.00118   3.12667
   D31       -0.01411   0.00000   0.00032   0.00010   0.00040  -0.01371
   D32        0.00731  -0.00004  -0.00035  -0.00110  -0.00146   0.00585
   D33        3.00093  -0.00004  -0.00103   0.00122   0.00015   3.00108
   D34       -3.13633   0.00000  -0.00089   0.00022  -0.00066  -3.13699
   D35       -0.14271   0.00000  -0.00156   0.00254   0.00095  -0.14176
   D36        0.27121  -0.00002   0.00023  -0.00096  -0.00074   0.27047
   D37        2.27055  -0.00001   0.00032  -0.00067  -0.00036   2.27019
   D38       -1.05104  -0.00002   0.00089  -0.00042   0.00047  -1.05057
   D39       -2.71568  -0.00001   0.00097  -0.00335  -0.00238  -2.71806
   D40       -0.71635   0.00000   0.00107  -0.00306  -0.00199  -0.71834
   D41        2.24524  -0.00001   0.00163  -0.00281  -0.00117   2.24408
   D42       -1.06644   0.00000   0.00163  -0.00232  -0.00069  -1.06713
   D43        1.06120  -0.00001   0.00152  -0.00212  -0.00060   1.06060
   D44        3.09281  -0.00001   0.00162  -0.00222  -0.00061   3.09220
   D45       -3.14131   0.00001   0.00151  -0.00210  -0.00059   3.14129
   D46       -1.01366   0.00001   0.00140  -0.00190  -0.00050  -1.01416
   D47        1.01795   0.00001   0.00150  -0.00201  -0.00051   1.01744
   D48        1.06630  -0.00001   0.00150  -0.00235  -0.00084   1.06545
   D49       -3.08925  -0.00002   0.00139  -0.00215  -0.00075  -3.09000
   D50       -1.05763  -0.00002   0.00149  -0.00225  -0.00076  -1.05839
   D51        0.01034  -0.00001  -0.00187   0.00066  -0.00121   0.00912
   D52       -3.12362  -0.00002  -0.00132  -0.00013  -0.00146  -3.12508
   D53       -2.11622   0.00004  -0.00173   0.00066  -0.00108  -2.11730
   D54        1.03301   0.00002  -0.00119  -0.00014  -0.00132   1.03168
   D55        2.13345   0.00000  -0.00194   0.00068  -0.00126   2.13220
   D56       -1.00051  -0.00001  -0.00139  -0.00011  -0.00150  -1.00201
   D57       -3.13574   0.00002   0.00028   0.00077   0.00104  -3.13470
   D58       -0.01012  -0.00002   0.00151  -0.00023   0.00128  -0.00884
   D59       -0.00056   0.00003  -0.00018   0.00143   0.00125   0.00069
   D60        3.12506   0.00000   0.00105   0.00044   0.00149   3.12655
   D61        3.13243  -0.00001  -0.00018  -0.00066  -0.00084   3.13159
   D62       -0.01997   0.00001  -0.00070   0.00014  -0.00056  -0.02053
   D63       -0.00309  -0.00002   0.00025  -0.00129  -0.00104  -0.00413
   D64        3.12769   0.00000  -0.00027  -0.00049  -0.00075   3.12693
   D65        0.00403  -0.00003   0.00005  -0.00108  -0.00103   0.00300
   D66        3.06016  -0.00004  -0.00057  -0.00254  -0.00310   3.05706
   D67       -3.12261   0.00000  -0.00111  -0.00015  -0.00126  -3.12387
   D68       -0.06648  -0.00001  -0.00173  -0.00161  -0.00333  -0.06980
   D69        0.00576   0.00000  -0.00023   0.00067   0.00043   0.00620
   D70       -3.13944   0.00003  -0.00015   0.00107   0.00093  -3.13851
   D71       -3.12506  -0.00001   0.00028  -0.00013   0.00015  -3.12490
   D72        0.01293   0.00001   0.00037   0.00027   0.00065   0.01357
   D73       -0.00592   0.00002   0.00011   0.00024   0.00035  -0.00557
   D74       -3.02900   0.00003   0.00099   0.00219   0.00319  -3.02580
   D75        3.13937  -0.00001   0.00002  -0.00017  -0.00015   3.13921
   D76        0.11630   0.00001   0.00090   0.00178   0.00268   0.11898
   D77       -0.21139   0.00002   0.00098  -0.00014   0.00083  -0.21055
   D78       -2.21257  -0.00001   0.00092  -0.00049   0.00042  -2.21215
   D79        1.11050   0.00000   0.00026  -0.00074  -0.00048   1.11003
   D80        2.80633   0.00000   0.00007  -0.00221  -0.00214   2.80418
   D81        0.80515  -0.00003   0.00001  -0.00256  -0.00256   0.80259
   D82       -2.15497  -0.00002  -0.00065  -0.00281  -0.00345  -2.15843
   D83       -1.05754   0.00000  -0.00032   0.00025  -0.00007  -1.05761
   D84        3.09571   0.00000  -0.00040   0.00026  -0.00014   3.09557
   D85        1.07225   0.00000  -0.00040   0.00032  -0.00008   1.07217
   D86        1.06813   0.00000  -0.00029   0.00021  -0.00009   1.06804
   D87       -1.06181   0.00000  -0.00037   0.00021  -0.00016  -1.06196
   D88       -3.08527   0.00000  -0.00036   0.00027  -0.00009  -3.08536
   D89       -3.13879   0.00000  -0.00029   0.00022  -0.00007  -3.13886
   D90        1.01446   0.00000  -0.00037   0.00022  -0.00014   1.01431
   D91       -1.00901   0.00000  -0.00036   0.00029  -0.00007  -1.00908
   D92       -0.14801   0.00000   0.00039  -0.00104  -0.00065  -0.14866
   D93        3.00091   0.00001   0.00027  -0.00059  -0.00033   3.00058
   D94        1.98464   0.00000   0.00050  -0.00104  -0.00054   1.98409
   D95       -1.14963   0.00000   0.00038  -0.00059  -0.00022  -1.14985
   D96       -2.28127   0.00001   0.00043  -0.00101  -0.00059  -2.28186
   D97        0.86765   0.00001   0.00030  -0.00056  -0.00026   0.86739
   D98       -3.13441   0.00002   0.00010   0.00027   0.00037  -3.13404
   D99        0.00816   0.00000   0.00005  -0.00009  -0.00004   0.00812
   D100       0.00076   0.00002   0.00021  -0.00012   0.00008   0.00085
   D101      -3.13985  -0.00001   0.00016  -0.00048  -0.00033  -3.14018
   D102       3.13561  -0.00001  -0.00003   0.00020   0.00017   3.13578
   D103      -0.01419  -0.00001  -0.00013  -0.00005  -0.00018  -0.01437
   D104      -0.00044  -0.00001  -0.00012   0.00054   0.00041  -0.00003
   D105       3.13295   0.00000  -0.00023   0.00029   0.00006   3.13301
   D106      -0.00083  -0.00003  -0.00022  -0.00033  -0.00055  -0.00138
   D107      -3.11311  -0.00003   0.00039  -0.00044  -0.00006  -3.11317
   D108       3.13986   0.00000  -0.00017   0.00000  -0.00017   3.13969
   D109       0.02758   0.00000   0.00044  -0.00011   0.00033   0.02790
   D110      -0.00006  -0.00001  -0.00001  -0.00076  -0.00078  -0.00084
   D111       3.12749   0.00000  -0.00057  -0.00038  -0.00095   3.12654
   D112      -3.13343  -0.00001   0.00009  -0.00052  -0.00043  -3.13386
   D113      -0.00588   0.00000  -0.00047  -0.00013  -0.00060  -0.00648
   D114       0.00054   0.00002   0.00014   0.00067   0.00081   0.00135
   D115       3.11463   0.00002  -0.00041   0.00078   0.00037   3.11500
   D116      -3.12665   0.00001   0.00072   0.00027   0.00099  -3.12566
   D117      -0.01256   0.00001   0.00017   0.00039   0.00055  -0.01201
   D118      -1.62174   0.00010  -0.00174   0.00129  -0.00043  -1.62217
   D119       1.16737  -0.00003  -0.00141   0.00061  -0.00081   1.16656
   D120       2.89150   0.00000  -0.00043   0.00072   0.00030   2.89180
   D121       1.55341   0.00010  -0.00105   0.00116   0.00012   1.55353
   D122      -1.94067  -0.00003  -0.00072   0.00048  -0.00025  -1.94092
   D123      -0.21653   0.00000   0.00026   0.00059   0.00086  -0.21568
   D124      -0.38885  -0.00008  -0.00110   0.00398   0.00287  -0.38598
   D125       3.12877   0.00006  -0.00150   0.00471   0.00321   3.13199
   D126       1.39338   0.00004  -0.00244   0.00460   0.00215   1.39553
   D127       3.09729   0.00003   0.00302   0.00541   0.00842   3.10571
   D128       0.33172   0.00017   0.00262   0.00614   0.00877   0.34049
   D129      -1.40367   0.00014   0.00168   0.00603   0.00771  -1.39597
         Item               Value     Threshold  Converged?
 Maximum Force            0.000250     0.000450     YES
 RMS     Force            0.000046     0.000300     YES
 Maximum Displacement     0.015482     0.001800     NO 
 RMS     Displacement     0.003291     0.001200     NO 
 Predicted change in Energy=-2.738774D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384218   -2.648136    3.075851
      2          6           0       -2.585356   -3.726425    2.304782
      3          6           0       -1.671427   -3.122127    1.273171
      4          6           0       -1.480409   -1.799282    0.924255
      5          7           0       -0.796749   -3.838940    0.440606
      6          6           0       -0.112363   -2.970250   -0.365408
      7          7           0       -0.511269   -1.715257   -0.097274
      8          6           0       -2.046015    4.208497    2.700645
      9          6           0       -1.012739    4.857170    1.748271
     10          6           0       -0.421051    3.853936    0.795791
     11          6           0       -0.677716    2.502851    0.665198
     12          7           0        0.555352    4.125942   -0.176469
     13          6           0        0.866797    2.976617   -0.851633
     14          7           0        0.125715    1.967890   -0.362437
     15          6           0        5.226609    0.279541    2.435483
     16          6           0        5.302049   -0.353437    1.030902
     17          6           0        3.989523   -0.354798    0.290590
     18          6           0        2.690323   -0.039543    0.666418
     19          7           0        3.892693   -0.733833   -1.057414
     20          6           0        2.593768   -0.648658   -1.467824
     21          7           0        1.838703   -0.228047   -0.433958
     22          1           0       -4.034365   -3.127746    3.813935
     23          1           0       -4.025283   -2.064695    2.403263
     24          1           0       -2.717118   -1.965939    3.616934
     25          1           0       -3.283137   -4.422517    1.817665
     26          1           0       -1.994982   -4.323193    3.014556
     27          1           0       -1.953974   -0.929516    1.345503
     28          1           0       -0.692466   -4.848531    0.430664
     29          1           0        0.624131   -3.267963   -1.093223
     30          1           0       -2.888479    3.777201    2.145949
     31          1           0       -2.452628    4.967317    3.376223
     32          1           0       -1.586983    3.428045    3.319907
     33          1           0       -1.492141    5.668237    1.181872
     34          1           0       -0.210524    5.322043    2.338871
     35          1           0       -1.360327    1.900714    1.239772
     36          1           0        0.962705    5.037483   -0.359490
     37          1           0        1.590926    2.912294   -1.647157
     38          1           0        4.914061    1.329813    2.387653
     39          1           0        4.531682   -0.264750    3.086899
     40          1           0        6.212926    0.247252    2.908461
     41          1           0        5.663284   -1.388608    1.119058
     42          1           0        6.049542    0.184794    0.430064
     43          1           0        2.329538    0.298527    1.622898
     44          1           0        4.673182   -1.019978   -1.639630
     45          1           0        2.251334   -0.872358   -2.465627
     46          8           0       -1.885439    0.360642   -1.024314
     47          1           0       -2.478847   -0.380888   -1.249186
     48          1           0       -2.208702    1.229603   -1.328774
     49         28           0       -0.022124    0.074897   -0.552607
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547719   0.000000
     3  C    2.531398   1.504880   0.000000
     4  C    2.995731   2.615462   1.381358   0.000000
     5  N    3.880402   2.585909   1.404295   2.204883   0.000000
     6  C    4.759312   3.717178   2.266867   2.214937   1.368454
     7  N    4.380961   3.757194   2.281089   1.410608   2.209263
     8  C    6.996069   7.963076   7.477703   6.290380   8.451608
     9  C    7.982229   8.744194   8.020522   6.723546   8.796531
    10  C    7.500398   8.026403   7.103294   5.753053   7.710230
    11  C    6.298337   6.717976   5.744342   4.384036   6.346882
    12  N    8.484452   8.813644   7.719748   6.361147   8.102364
    13  C    8.070570   8.173805   6.939168   5.610024   7.133658
    14  N    6.741598   6.847568   5.640319   4.292644   5.934230
    15  C    9.117439   8.780185   7.778510   7.182576   7.564540
    16  C    9.214048   8.672426   7.506910   6.935674   7.049292
    17  C    8.209088   7.658581   6.377298   5.692821   5.922006
    18  C    7.036346   6.641546   5.375438   4.534112   5.161984
    19  N    8.584979   7.888288   6.488066   5.825154   5.820363
    20  C    7.770406   7.108343   5.641187   4.862602   5.031462
    21  N    6.741993   6.269899   4.859114   3.915357   4.555108
    22  H    1.094297   2.176139   3.469724   4.078940   4.729407
    23  H    1.097152   2.201008   2.817075   2.955384   4.174134
    24  H    1.096898   2.199639   2.814865   2.967784   4.157523
    25  H    2.177540   1.099421   2.141284   3.305960   2.901547
    26  H    2.177051   1.099296   2.140016   3.317268   2.880187
    27  H    2.827252   3.023501   2.211924   1.076200   3.259256
    28  H    4.368555   2.890411   2.156073   3.187853   1.015012
    29  H    5.816547   4.696535   3.300102   3.264404   2.167383
    30  H    6.511177   7.511425   7.060006   5.879826   8.080168
    31  H    7.678099   8.760522   8.394773   7.262521   9.429206
    32  H    6.341103   7.294770   6.863018   5.751126   7.856457
    33  H    8.736656   9.524480   8.792666   7.471970   9.561352
    34  H    8.610413   9.354986   8.635621   7.370686   9.373936
    35  H    5.306539   5.856589   5.032577   3.715366   5.822363
    36  H    9.474494   9.823094   8.728314   7.372799   9.084422
    37  H    8.830471   8.782467   7.455568   6.184189   7.459149
    38  H    9.228169   9.045090   8.026860   7.267875   7.944831
    39  H    8.266929   7.952807   7.066313   6.570925   6.940452
    40  H   10.025790   9.672864   8.728683   8.204436   8.480732
    41  H    9.341987   8.655136   7.538356   7.158138   6.942366
    42  H   10.199093   9.663005   8.441559   7.802624   7.941175
    43  H    6.590971   6.389162   5.275501   4.405065   5.318846
    44  H    9.476726   8.693079   7.290919   6.711743   6.495697
    45  H    8.100667   7.368587   5.867548   5.126051   5.151467
    46  O    5.301927   5.317601   4.177788   2.937046   4.579052
    47  H    4.966492   4.882074   3.811640   2.780749   4.200353
    48  H    5.984932   6.156850   5.098660   3.844567   5.551075
    49  Ni   5.646617   5.402303   4.034182   2.796473   4.111525
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.343885   0.000000
     8  C    8.042020   6.728645   0.000000
     9  C    8.157623   6.845021   1.547724   0.000000
    10  C    6.929155   5.641066   2.528772   1.504590   0.000000
    11  C    5.597911   4.289697   2.987392   2.613065   1.381435
    12  N    7.130041   5.938313   3.879653   2.588094   1.404507
    13  C    6.046519   4.947909   4.756120   3.718688   2.267653
    14  N    4.943876   3.747217   4.372551   3.754878   2.279828
    15  C    6.849142   6.581590   8.270312   7.768939   6.881930
    16  C    6.173592   6.076348   8.808707   8.218369   7.107119
    17  C    4.908807   4.717883   7.941016   7.369672   6.117339
    18  C    4.184347   3.693432   6.679582   6.233849   4.985636
    19  N    4.639063   4.613019   8.591734   7.949494   6.564327
    20  C    3.732058   3.557709   7.905420   7.325592   5.872516
    21  N    3.366159   2.801342   6.678300   6.225133   4.825076
    22  H    5.733568   5.450219   7.682019   8.783852   8.420755
    23  H    4.878167   4.327019   6.584746   7.577377   7.113694
    24  H    4.863376   4.327118   6.278027   7.276786   6.863069
    25  H    4.114450   4.321979   8.763820   9.553644   8.816771
    26  H    4.098641   4.322756   8.537616   9.319192   8.617750
    27  H    3.237799   2.186411   5.314514   5.876553   5.053064
    28  H    2.120894   3.182602   9.434758   9.799964   8.714351
    29  H    1.077391   2.166089   8.798896   8.761919   7.441923
    30  H    7.716335   6.391422   1.097018   2.200654   2.813719
    31  H    9.081938   7.777587   1.094325   2.176152   3.467787
    32  H    7.529557   6.268002   1.096951   2.200498   2.812818
    33  H    8.883767   7.557401   2.178138   1.099302   2.141957
    34  H    8.722664   7.453110   2.177129   1.099301   2.140270
    35  H    5.278286   3.947638   2.816057   3.019937   2.212337
    36  H    8.079579   6.916709   4.370816   2.894400   2.156441
    37  H    6.256867   5.313717   5.814710   4.700058   3.301929
    38  H    7.164832   6.699367   7.538397   6.926616   6.112990
    39  H    6.387903   6.137939   7.963996   7.665938   6.836836
    40  H    7.815357   7.622381   9.162137   8.649140   7.840995
    41  H    6.169548   6.301688   9.657240   9.163784   8.037904
    42  H    6.968224   6.850732   9.321146   8.569982   7.447479
    43  H    4.538848   3.883878   5.966143   5.654004   4.570644
    44  H    5.322465   5.453513   9.556282   8.851465   7.459056
    45  H    3.794619   3.735178   8.424527   7.825510   6.333747
    46  O    3.830509   2.656521   5.357900   5.354213   4.202418
    47  H    3.617472   2.641742   6.070499   6.210594   5.133244
    48  H    4.791814   3.615255   5.013630   4.904873   3.820549
    49  Ni   3.052230   1.910823   5.636171   5.398656   4.032177
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205286   0.000000
    13  C    2.216022   1.368866   0.000000
    14  N    1.409865   2.208248   1.343892   0.000000
    15  C    6.552715   6.590731   6.089936   6.057887   0.000000
    16  C    6.636995   6.637297   5.857017   5.841607   1.542466
    17  C    5.485399   5.664689   4.706847   4.555253   2.556039
    18  C    4.219888   4.756030   3.837570   3.415486   3.108722
    19  N    5.859365   5.960816   4.792268   4.687475   3.873834
    20  C    5.018406   5.349724   4.062602   3.762909   4.798877
    21  N    3.872765   4.546484   3.374748   2.785961   4.468696
    22  H    7.272224   9.465982   9.113296   7.791909   9.963702
    23  H    5.923643   8.121652   7.742198   6.414174   9.544317
    24  H    5.730793   7.887330   7.565805   6.276313   8.339113
    25  H    7.488466   9.580539   8.893497   7.563757   9.742013
    26  H    7.338225   9.384814   8.742106   7.448433   8.583231
    27  H    3.724620   5.845578   5.295473   3.954381   7.362788
    28  H    7.355137   9.081125   8.081369   6.911007   8.084050
    29  H    6.171640   7.450839   6.253961   5.310049   6.798482
    30  H    2.950265   4.168359   4.871194   4.318677   8.841499
    31  H    4.071064   4.730483   5.732036   5.442609   9.046044
    32  H    2.954696   4.159484   4.860718   4.315674   7.557798
    33  H    3.309065   2.901033   4.116376   4.323762   8.703516
    34  H    3.311690   2.888625   4.103774   4.319775   7.416103
    35  H    1.076411   3.259939   3.239078   2.186300   6.888081
    36  H    3.188312   1.015057   2.120984   3.181661   6.973577
    37  H    3.265175   2.169857   1.077663   2.165466   6.067745
    38  H    5.967482   5.778529   5.439235   5.558632   1.096834
    39  H    6.376683   6.763058   6.280914   6.024545   1.097050
    40  H    7.589526   7.521248   7.082996   7.121341   1.094336
    41  H    7.453705   7.627557   6.778281   6.642708   2.169419
    42  H    7.119318   6.788716   6.024772   6.236924   2.169770
    43  H    3.849651   4.586346   3.928751   3.403698   3.008932
    44  H    6.808426   6.751137   5.575147   5.589099   4.312955
    45  H    5.456504   5.753226   4.397332   4.124157   5.848078
    46  O    2.983640   4.566595   3.801046   2.658208   7.909362
    47  H    3.901908   5.537924   4.756493   3.617572   8.566621
    48  H    2.817978   4.166124   3.569092   2.632182   8.387855
    49  Ni   2.794245   4.109249   3.049520   1.908256   6.043158
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506913   0.000000
    18  C    2.655652   1.388723   0.000000
    19  N    2.547950   1.403624   2.213443   0.000000
    20  C    3.696698   2.264179   2.221561   1.364880   0.000000
    21  N    3.762486   2.273117   1.404143   2.205311   1.347560
    22  H   10.129693   9.191625   8.041473   9.607242   8.830345
    23  H    9.581801   8.463111   7.226150   8.743102   7.797584
    24  H    8.578739   7.657634   6.454221   8.188847   7.469639
    25  H    9.533196   8.471711   7.497871   8.565337   7.718450
    26  H    8.540522   7.680003   6.768715   8.008068   7.392602
    27  H    7.285651   6.063687   4.777312   6.324225   5.354965
    28  H    7.516672   6.491092   5.884319   6.337886   5.660612
    29  H    5.906715   4.661259   4.217604   4.136012   3.298569
    30  H    9.240684   8.235452   6.919507   8.751872   7.918498
    31  H    9.692572   8.907712   7.672133   9.613706   8.970511
    32  H    8.185225   7.388103   6.112325   8.155306   7.551196
    33  H    9.079888   8.192678   7.094889   8.660101   7.976134
    34  H    8.019371   7.352711   6.321283   8.065034   7.616052
    35  H    7.036482   5.882956   4.527814   6.309685   5.428190
    36  H    7.058691   6.217791   5.460160   6.509995   6.018386
    37  H    5.622226   4.492440   3.908279   4.352031   3.703813
    38  H    2.196506   2.844355   3.127746   4.143708   4.915568
    39  H    2.197374   2.849805   3.049598   4.219440   4.964716
    40  H    2.171578   3.487009   4.185420   4.698316   5.749159
    41  H    1.099928   2.134619   3.295960   2.881102   4.081840
    42  H    1.099748   2.134079   3.374988   2.776412   4.029764
    43  H    3.100215   2.226528   1.076714   3.270060   3.243385
    44  H    2.823383   2.153045   3.195440   1.014897   2.119282
    45  H    4.669246   3.299379   3.270474   2.167098   1.078385
    46  O    7.509581   6.062673   4.894520   5.880968   4.612882
    47  H    8.108137   6.649165   5.523257   6.384189   5.084380
    48  H    8.030284   6.599292   5.439850   6.415275   5.158577
    49  Ni   5.571157   4.121763   2.975985   4.029227   2.864271
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.806776   0.000000
    23  H    6.768266   1.766396   0.000000
    24  H    6.339202   1.767412   1.787189   0.000000
    25  H    6.992612   2.495169   2.540282   3.097180   0.000000
    26  H    6.584801   2.495432   3.097840   2.537909   1.761180
    27  H    4.247698   3.905559   2.588012   2.610739   3.767050
    28  H    5.338844   5.057263   4.769545   4.749828   2.969316
    29  H    3.339297   6.767676   5.940566   5.919864   5.007296
    30  H    6.711496   7.195382   5.957036   5.931005   8.215772
    31  H    7.741111   8.259753   7.271113   6.942474   9.554467
    32  H    6.260498   7.015136   6.079123   5.519103   8.170985
    33  H    6.962155   9.526803   8.228417   8.106216  10.268166
    34  H    6.533866   9.391299   8.313870   7.812243  10.230790
    35  H    4.191275   6.249976   4.917334   4.737382   6.634336
    36  H    5.338420  10.443139   9.107896   8.854432  10.595225
    37  H    3.375646   9.896943   8.527492   8.370606   9.463664
    38  H    4.454912  10.098437   9.562154   8.402856  10.030366
    39  H    4.432823   9.061042   8.770907   7.464589   8.942560
    40  H    5.525532  10.826701  10.508152   9.227450  10.638223
    41  H    4.287911  10.214272   9.796663   8.763779   9.472650
    42  H    4.318350  11.140408  10.509797   9.572676  10.500079
    43  H    2.179187   7.552433   6.824774   5.879857   7.336778
    44  H    3.180420  10.488347   9.648819   9.118269   9.318432
    45  H    2.170964   9.166771   8.032664   7.929627   7.847330
    46  O    3.816321   6.339982   4.712693   5.257932   5.736638
    47  H    4.396497   5.966578   4.308950   5.123307   5.136849
    48  H    4.393965   6.983336   5.299100   5.910161   6.557511
    49  Ni   1.889055   6.739561   5.416669   5.367781   6.039796
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.782124   0.000000
    28  H    2.940922   4.217465   0.000000
    29  H    4.984688   4.249982   2.560050   0.000000
    30  H    8.195681   4.864894   9.064652   8.512637   0.000000
    31  H    9.308803   6.256606  10.398334   9.862161   1.766328
    32  H    7.767972   4.798051   8.811901   8.318730   1.787171
    33  H   10.170558   6.615921  10.573845   9.460990   2.540713
    34  H    9.832162   6.565698  10.359252   9.287848   3.097611
    35  H    6.503051   2.893752   6.830301   6.008008   2.584107
    36  H   10.380480   6.857048  10.054711   8.344665   4.764153
    37  H    9.324300   6.023440   8.352342   6.279897   5.933025
    38  H    8.948986   7.304830   8.569415   7.187457   8.180938
    39  H    7.685931   6.748193   7.440319   6.462327   8.501855
    40  H    9.395211   8.397968   8.932576   7.720417   9.791707
    41  H    8.417466   7.634439   7.269147   5.815430  10.043542
    42  H    9.576843   8.132404   8.413622   6.608860   9.784573
    43  H    6.480624   4.464696   6.086554   4.796413   6.293048
    44  H    8.777077   7.269002   6.908988   4.663347   9.722255
    45  H    7.744151   5.675614   5.732749   3.204716   8.324825
    46  O    6.185691   2.699118   5.538558   4.412421   4.767550
    47  H    5.827124   2.703497   5.096360   4.241225   5.383720
    48  H    7.052923   3.446511   6.506789   5.320576   4.361886
    49  Ni   5.996667   2.888548   5.065207   3.447408   5.404188
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.766882   0.000000
    33  H    2.495796   3.098169   0.000000
    34  H    2.495788   2.538562   1.760976   0.000000
    35  H    3.893789   2.590575   3.770273   3.773003   0.000000
    36  H    5.062111   4.757012   2.966466   2.956111   4.218227
    37  H    6.768145   5.919191   5.010382   4.994049   4.250593
    38  H    8.275071   6.894581   7.830406   6.496280   6.404022
    39  H    8.731484   7.150461   8.666944   7.366161   6.543462
    40  H    9.878746   8.433582   9.577904   8.206013   7.929226
    41  H   10.552753   8.978321  10.050031   9.001244   7.756631
    42  H   10.190156   8.785578   9.354697   8.320054   7.648933
    43  H    6.909476   5.292718   6.605568   5.674526   4.040903
    44  H   10.572778   9.141749   9.523880   8.938695   7.295521
    45  H    9.505591   8.166918   8.372410   8.216724   5.870605
    46  O    6.395927   5.326378   5.761294   6.223492   2.788126
    47  H    7.070954   6.014982   6.593599   7.109350   3.556923
    48  H    6.013900   5.179761   5.149590   5.847427   2.787034
    49  Ni   6.728954   5.356188   6.037783   5.994053   2.887389
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563041   0.000000
    38  H    6.075099   5.461425   0.000000
    39  H    7.261466   6.415056   1.782635   0.000000
    40  H    7.822445   7.015624   1.769246   1.766513   0.000000
    41  H    8.097913   6.537110   3.092002   2.532977   2.485982
    42  H    7.074455   5.624355   2.536246   3.092695   2.484562
    43  H    5.315619   4.250951   2.885854   2.703704   4.090966
    44  H    7.217980   4.996310   4.668891   4.788577   4.966067
    45  H    6.404889   3.928056   5.957684   6.033218   6.769680
    46  O    5.516046   4.357060   7.669029   7.646740   9.003505
    47  H    6.480323   5.250379   8.414759   8.243945   9.655439
    48  H    5.049484   4.167732   8.034651   8.195367   9.478555
    49  Ni   5.063047   3.442497   5.880974   5.839393   7.133341
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760541   0.000000
    43  H    3.770164   3.908225   0.000000
    44  H    2.954074   2.762151   4.227908   0.000000
    45  H    4.975730   4.891726   4.253602   2.563086   0.000000
    46  O    8.039722   8.069081   4.977713   6.730545   4.550886
    47  H    8.539225   8.710528   5.641900   7.191133   4.908756
    48  H    8.649571   8.507864   5.493168   7.246901   5.059901
    49  Ni   6.104111   6.151655   3.211409   4.942294   3.118582
                   46         47         48         49
    46  O    0.000000
    47  H    0.975995   0.000000
    48  H    0.975853   1.634929   0.000000
    49  Ni   1.943219   2.593925   2.591699   0.000000
 Stoichiometry    C15H26N6NiO(2+)
 Framework group  C1[X(C15H26N6NiO)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.590802    2.007269    1.895908
      2          6           0       -4.999569    0.641326    1.293793
      3          6           0       -3.906293    0.047572    0.447112
      4          6           0       -2.658125    0.548526    0.132039
      5          7           0       -3.964675   -1.195576   -0.203441
      6          6           0       -2.792570   -1.420745   -0.872870
      7          7           0       -1.974272   -0.370288   -0.691332
      8          6           0        1.926532    4.545717    1.735863
      9          6           0        3.113014    3.890023    0.989020
     10          6           0        2.674634    2.706740    0.169596
     11          6           0        1.413736    2.167995    0.001508
     12          7           0        3.515816    1.891364   -0.605139
     13          6           0        2.778929    0.905081   -1.203502
     14          7           0        1.489190    1.050717   -0.855063
     15          6           0        2.512485   -3.627544    2.855023
     16          6           0        2.154505   -4.256688    1.492955
     17          6           0        1.526426   -3.291597    0.520893
     18          6           0        1.064938   -1.987781    0.645965
     19          7           0        1.285125   -3.632178   -0.819233
     20          6           0        0.705493   -2.578757   -1.465168
     21          7           0        0.558931   -1.562213   -0.592771
     22          1           0       -5.410782    2.403463    2.502660
     23          1           0       -4.376247    2.744393    1.112100
     24          1           0       -3.713878    1.911303    2.547814
     25          1           0       -5.909670    0.763771    0.689268
     26          1           0       -5.255854   -0.055166    2.104761
     27          1           0       -2.218361    1.477069    0.452384
     28          1           0       -4.757850   -1.828722   -0.187729
     29          1           0       -2.581784   -2.306556   -1.448787
     30          1           0        1.168806    4.919923    1.036384
     31          1           0        2.284168    5.399731    2.319220
     32          1           0        1.454515    3.844015    2.434515
     33          1           0        3.594899    4.633557    0.338321
     34          1           0        3.874155    3.572957    1.716066
     35          1           0        0.489053    2.498641    0.442298
     36          1           0        4.517000    2.017958   -0.714431
     37          1           0        3.186026    0.144728   -1.849638
     38          1           0        3.234695   -2.809612    2.743473
     39          1           0        1.622569   -3.243172    3.368664
     40          1           0        2.964416   -4.384114    3.503815
     41          1           0        1.467024   -5.100229    1.653112
     42          1           0        3.062424   -4.679665    1.038842
     43          1           0        1.065966   -1.353953    1.516352
     44          1           0        1.515089   -4.524775   -1.243972
     45          1           0        0.430772   -2.576448   -2.507970
     46          8           0       -0.869215    1.738010   -1.870751
     47          1           0       -1.787181    1.791666   -2.197901
     48          1           0       -0.280690    2.425761   -2.235339
     49         28           0       -0.164155    0.119779   -1.058151
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2045821      0.1805459      0.1213378
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       91 beta electrons
       nuclear repulsion energy      2236.1573982719 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13279 LenP2D=   52547.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.42D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Ni_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000014   -0.000109   -0.000676 Ang=   0.08 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1159.76613016     A.U. after   13 cycles
            NFock= 13  Conv=0.72D-08     -V/T= 2.0636
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13279 LenP2D=   52547.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000004327   -0.000035955   -0.000014555
      3        6          -0.000050217    0.000036280   -0.000000456
      4        6           0.000107941   -0.000065932    0.000048631
      5        7          -0.000012020    0.000048715   -0.000080374
      6        6           0.000111256   -0.000157823    0.000024375
      7        7          -0.000301281    0.000201117    0.000098144
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000081412    0.000009313   -0.000070373
     10        6          -0.000120092   -0.000049589    0.000105482
     11        6           0.000036247    0.000044831   -0.000023819
     12        7           0.000087741   -0.000024276   -0.000035790
     13        6           0.000001629    0.000033975    0.000019537
     14        7          -0.000096584   -0.000039069   -0.000023685
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000012254   -0.000011670   -0.000017826
     17        6           0.000035562   -0.000052721    0.000011969
     18        6          -0.000032451   -0.000014309   -0.000022272
     19        7           0.000016552    0.000063440    0.000007465
     20        6          -0.000045818   -0.000032559   -0.000012245
     21        7           0.000067777    0.000402843   -0.000016020
     22        1           0.000000577   -0.000002288   -0.000003081
     23        1           0.000009875   -0.000000060    0.000000638
     24        1           0.000000791    0.000010290   -0.000008032
     25        1           0.000001872   -0.000003471    0.000019624
     26        1           0.000020356    0.000008294    0.000003721
     27        1          -0.000015518    0.000014484   -0.000030752
     28        1          -0.000004531   -0.000008035    0.000004585
     29        1           0.000017914    0.000014256    0.000010904
     30        1          -0.000024347   -0.000005009   -0.000022300
     31        1          -0.000003566    0.000005852   -0.000021447
     32        1           0.000016335   -0.000013284   -0.000017536
     33        1          -0.000039727    0.000015430   -0.000009603
     34        1           0.000010392    0.000020781    0.000002113
     35        1           0.000022606   -0.000007234    0.000029639
     36        1           0.000002408    0.000005399    0.000026125
     37        1           0.000008740    0.000001486    0.000010827
     38        1           0.000000581   -0.000004817   -0.000005038
     39        1           0.000002976    0.000001852    0.000002204
     40        1           0.000000000   -0.000000739    0.000002505
     41        1           0.000000758    0.000003000   -0.000000491
     42        1           0.000003702    0.000003300    0.000001875
     43        1           0.000006256   -0.000002881    0.000006338
     44        1          -0.000001786    0.000006048   -0.000008737
     45        1           0.000006370   -0.000018653   -0.000003738
     46        8           0.000141767    0.000289143    0.000199618
     47        1           0.000023186   -0.000071575    0.000016085
     48        1          -0.000036936    0.000079513   -0.000192580
     49       28          -0.000003105   -0.000698349   -0.000103279
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000698349 RMS     0.000088935

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000143123 RMS     0.000028372
 Search for a local minimum.
 Step number  23 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   17   18   19   20   21
                                                     22   23
 DE= -4.62D-06 DEPred=-2.74D-06 R= 1.69D+00
 TightC=F SS=  1.41D+00  RLast= 2.24D-02 DXNew= 5.0454D+00 6.7313D-02
 Trust test= 1.69D+00 RLast= 2.24D-02 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  0
     Eigenvalues ---    0.00176   0.00190   0.00230   0.00232   0.00258
     Eigenvalues ---    0.00361   0.00731   0.00874   0.01030   0.01306
     Eigenvalues ---    0.01323   0.01400   0.01463   0.01496   0.01582
     Eigenvalues ---    0.01791   0.01835   0.01849   0.01889   0.01942
     Eigenvalues ---    0.01964   0.02042   0.02065   0.02145   0.02246
     Eigenvalues ---    0.02261   0.02277   0.02455   0.02473   0.03379
     Eigenvalues ---    0.03772   0.03974   0.04079   0.04260   0.04435
     Eigenvalues ---    0.04593   0.05291   0.05303   0.05312   0.05374
     Eigenvalues ---    0.05387   0.05478   0.05574   0.05605   0.05635
     Eigenvalues ---    0.06191   0.08269   0.09304   0.09355   0.09602
     Eigenvalues ---    0.10699   0.11448   0.12067   0.12655   0.13008
     Eigenvalues ---    0.13096   0.13664   0.14222   0.15893   0.15967
     Eigenvalues ---    0.15988   0.15998   0.15998   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16002   0.16003   0.16007   0.16013
     Eigenvalues ---    0.16017   0.16031   0.16064   0.16069   0.16120
     Eigenvalues ---    0.16147   0.16287   0.16811   0.21331   0.22133
     Eigenvalues ---    0.22595   0.22804   0.22862   0.23284   0.23343
     Eigenvalues ---    0.23773   0.24211   0.24777   0.24999   0.25181
     Eigenvalues ---    0.25527   0.27457   0.27835   0.28025   0.31723
     Eigenvalues ---    0.32162   0.32204   0.33707   0.33718   0.33750
     Eigenvalues ---    0.33840   0.33858   0.34010   0.34021   0.34026
     Eigenvalues ---    0.34069   0.34109   0.34172   0.34238   0.34264
     Eigenvalues ---    0.34397   0.35474   0.35968   0.36198   0.36219
     Eigenvalues ---    0.36332   0.36361   0.36560   0.39022   0.39527
     Eigenvalues ---    0.40281   0.42653   0.42866   0.43180   0.45299
     Eigenvalues ---    0.45423   0.45572   0.45584   0.45640   0.45959
     Eigenvalues ---    0.49531   0.49881   0.50875   0.52989   0.54120
     Eigenvalues ---    0.54423   0.54666   0.558221000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    23   22   21   20   19
 RFO step:  Lambda=-7.63786814D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.29022   -0.04786   -0.44467    0.12951    0.07279
 Iteration  1 RMS(Cart)=  0.00210739 RMS(Int)=  0.00000411
 Iteration  2 RMS(Cart)=  0.00000394 RMS(Int)=  0.00000218
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000218
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39524   0.00000   0.00000   0.00000   0.00000  -6.39524
    Y1       -5.00425   0.00000   0.00000   0.00000   0.00000  -5.00425
    Z1        5.81252   0.00000   0.00000   0.00000   0.00000   5.81252
    X8       -3.86641   0.00002   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95291   0.00000   0.00000   0.00000   0.00000   7.95291
    Z8        5.10348  -0.00008   0.00000   0.00000   0.00000   5.10348
   X15        9.87686   0.00002   0.00000   0.00000   0.00000   9.87686
   Y15        0.52826   0.00000   0.00000   0.00000   0.00000   0.52826
   Z15        4.60240  -0.00001   0.00000   0.00000   0.00000   4.60240
    R1        2.92476   0.00000  -0.00004  -0.00008  -0.00011   2.92465
    R2        2.06792   0.00000   0.00001  -0.00001   0.00000   2.06792
    R3        2.07332  -0.00001   0.00003   0.00001   0.00004   2.07335
    R4        2.07284   0.00000   0.00006  -0.00001   0.00005   2.07289
    R5        2.84381  -0.00001   0.00000  -0.00001  -0.00001   2.84380
    R6        2.07760  -0.00001   0.00010  -0.00004   0.00006   2.07767
    R7        2.07737   0.00001   0.00003   0.00000   0.00003   2.07740
    R8        2.61039  -0.00001   0.00007   0.00001   0.00007   2.61046
    R9        2.65373   0.00002   0.00001   0.00000   0.00001   2.65374
   R10        2.66566  -0.00005   0.00003  -0.00008  -0.00006   2.66561
   R11        2.03372   0.00001   0.00005   0.00002   0.00008   2.03380
   R12        2.58600  -0.00005   0.00008  -0.00007   0.00001   2.58602
   R13        1.91809   0.00001   0.00003   0.00001   0.00004   1.91813
   R14        2.53958   0.00012   0.00003   0.00013   0.00016   2.53974
   R15        2.03597   0.00000   0.00004   0.00000   0.00004   2.03601
   R16        3.61093  -0.00001   0.00043  -0.00006   0.00037   3.61130
   R17        2.92477   0.00004   0.00022  -0.00009   0.00013   2.92490
   R18        2.07306   0.00003   0.00031  -0.00002   0.00029   2.07335
   R19        2.06797  -0.00001   0.00001  -0.00002  -0.00001   2.06797
   R20        2.07294   0.00001   0.00028  -0.00006   0.00022   2.07315
   R21        2.84326  -0.00003   0.00009  -0.00010  -0.00001   2.84325
   R22        2.07738   0.00003   0.00032  -0.00003   0.00029   2.07767
   R23        2.07738   0.00002   0.00031  -0.00002   0.00028   2.07766
   R24        2.61053  -0.00002   0.00004  -0.00005  -0.00001   2.61052
   R25        2.65413   0.00005  -0.00010   0.00007  -0.00002   2.65411
   R26        2.66426   0.00002   0.00005   0.00004   0.00009   2.66435
   R27        2.03412   0.00001   0.00002  -0.00002   0.00000   2.03412
   R28        2.58678  -0.00002   0.00011  -0.00009   0.00002   2.58680
   R29        1.91818   0.00000   0.00001   0.00000   0.00001   1.91819
   R30        2.53959   0.00002   0.00004   0.00001   0.00005   2.53964
   R31        2.03649   0.00000   0.00003  -0.00002   0.00001   2.03650
   R32        3.60608   0.00000   0.00036  -0.00009   0.00026   3.60635
   R33        2.91484   0.00001  -0.00001   0.00004   0.00003   2.91486
   R34        2.07272   0.00000   0.00000  -0.00001  -0.00001   2.07271
   R35        2.07312   0.00000   0.00000   0.00000   0.00000   2.07313
   R36        2.06800   0.00000   0.00000   0.00000   0.00000   2.06799
   R37        2.84765  -0.00002   0.00000  -0.00005  -0.00004   2.84761
   R38        2.07856   0.00000   0.00001   0.00000   0.00000   2.07857
   R39        2.07822   0.00000   0.00001  -0.00001   0.00001   2.07823
   R40        2.62431   0.00001   0.00001   0.00001   0.00001   2.62432
   R41        2.65246  -0.00001   0.00003   0.00000   0.00004   2.65250
   R42        2.65345  -0.00003  -0.00006  -0.00004  -0.00010   2.65334
   R43        2.03469   0.00000   0.00002   0.00001   0.00002   2.03472
   R44        2.57925   0.00002  -0.00002   0.00002  -0.00001   2.57924
   R45        1.91788   0.00000   0.00000   0.00000   0.00000   1.91788
   R46        2.54652   0.00001   0.00005   0.00002   0.00007   2.54659
   R47        2.03785   0.00001   0.00000   0.00001   0.00001   2.03787
   R48        3.56980  -0.00003   0.00014  -0.00006   0.00008   3.56988
   R49        1.84436   0.00004   0.00014   0.00000   0.00014   1.84450
   R50        1.84409   0.00014   0.00013   0.00008   0.00021   1.84431
   R51        3.67215  -0.00008  -0.00104  -0.00071  -0.00174   3.67041
    A1        1.91488   0.00000   0.00001   0.00001   0.00001   1.91489
    A2        1.94622  -0.00001   0.00000  -0.00008  -0.00008   1.94614
    A3        1.94458   0.00000   0.00010  -0.00002   0.00008   1.94466
    A4        1.87486   0.00000  -0.00002   0.00008   0.00006   1.87492
    A5        1.87674   0.00000  -0.00001   0.00006   0.00005   1.87679
    A6        1.90395   0.00000  -0.00008  -0.00004  -0.00012   1.90383
    A7        1.95543  -0.00004   0.00015  -0.00012   0.00003   1.95546
    A8        1.91161   0.00000  -0.00007  -0.00005  -0.00012   1.91149
    A9        1.91107   0.00002   0.00010   0.00004   0.00014   1.91120
   A10        1.91343   0.00003  -0.00019   0.00015  -0.00003   1.91339
   A11        1.91181  -0.00001   0.00011  -0.00008   0.00003   1.91185
   A12        1.85794   0.00000  -0.00013   0.00007  -0.00006   1.85788
   A13        2.26749   0.00001   0.00000   0.00005   0.00004   2.26753
   A14        2.18917  -0.00001  -0.00002  -0.00006  -0.00008   2.18910
   A15        1.82651   0.00001   0.00002   0.00001   0.00003   1.82655
   A16        1.91237   0.00001  -0.00002  -0.00002  -0.00004   1.91233
   A17        2.23221   0.00002  -0.00001   0.00006   0.00005   2.23226
   A18        2.13843  -0.00002   0.00002  -0.00003  -0.00002   2.13841
   A19        1.91418   0.00001  -0.00001   0.00003   0.00002   1.91420
   A20        2.18648  -0.00001   0.00011  -0.00005   0.00006   2.18654
   A21        2.18249   0.00000  -0.00009   0.00002  -0.00007   2.18242
   A22        1.90375  -0.00003  -0.00001  -0.00006  -0.00007   1.90369
   A23        2.17044   0.00003  -0.00015   0.00009  -0.00006   2.17038
   A24        2.20899   0.00000   0.00016  -0.00003   0.00013   2.20911
   A25        1.86795   0.00000   0.00002   0.00003   0.00005   1.86800
   A26        1.98695   0.00010   0.00086   0.00019   0.00106   1.98800
   A27        2.42091  -0.00010  -0.00098  -0.00013  -0.00110   2.41981
   A28        1.94586  -0.00001   0.00005  -0.00011  -0.00006   1.94580
   A29        1.91486  -0.00001   0.00002  -0.00008  -0.00006   1.91480
   A30        1.94571  -0.00002  -0.00007  -0.00010  -0.00017   1.94555
   A31        1.87489   0.00000  -0.00003   0.00005   0.00002   1.87491
   A32        1.90402   0.00001  -0.00011   0.00006  -0.00005   1.90397
   A33        1.87582   0.00003   0.00015   0.00019   0.00034   1.87616
   A34        1.95263  -0.00002  -0.00011  -0.00007  -0.00018   1.95245
   A35        1.91253  -0.00001   0.00004  -0.00022  -0.00018   1.91235
   A36        1.91116   0.00001   0.00002   0.00006   0.00008   1.91124
   A37        1.91482   0.00001   0.00021  -0.00002   0.00018   1.91501
   A38        1.91250   0.00001  -0.00011   0.00019   0.00008   1.91259
   A39        1.85777   0.00000  -0.00005   0.00008   0.00003   1.85780
   A40        2.26388   0.00007   0.00008   0.00028   0.00035   2.26423
   A41        2.19257  -0.00005  -0.00013  -0.00021  -0.00034   2.19224
   A42        1.82672  -0.00002   0.00005  -0.00007  -0.00002   1.82669
   A43        1.91148   0.00002  -0.00002   0.00007   0.00004   1.91152
   A44        2.23250  -0.00001   0.00015  -0.00004   0.00011   2.23261
   A45        2.13909  -0.00001  -0.00011  -0.00003  -0.00014   2.13896
   A46        1.91452   0.00001   0.00000   0.00004   0.00004   1.91456
   A47        2.18673  -0.00002   0.00006  -0.00012  -0.00005   2.18668
   A48        2.18188   0.00001  -0.00007   0.00008   0.00001   2.18189
   A49        1.90203   0.00000  -0.00002   0.00002   0.00000   1.90203
   A50        2.17377  -0.00001  -0.00009  -0.00001  -0.00010   2.17367
   A51        2.20738   0.00000   0.00011  -0.00001   0.00010   2.20748
   A52        1.87001  -0.00002  -0.00001  -0.00006  -0.00006   1.86994
   A53        1.98766   0.00001  -0.00025   0.00027   0.00001   1.98767
   A54        2.42044   0.00000   0.00015  -0.00042  -0.00026   2.42017
   A55        1.94677  -0.00001   0.00003  -0.00005  -0.00002   1.94674
   A56        1.94775   0.00001   0.00002   0.00002   0.00004   1.94779
   A57        1.91493   0.00000  -0.00002   0.00003   0.00001   1.91494
   A58        1.89702   0.00000  -0.00002   0.00000  -0.00002   1.89700
   A59        1.87961   0.00000  -0.00003   0.00002   0.00000   1.87961
   A60        1.87512   0.00000   0.00001  -0.00002  -0.00001   1.87511
   A61        1.98792  -0.00003   0.00011  -0.00011   0.00000   1.98792
   A62        1.90634   0.00001   0.00002   0.00003   0.00005   1.90640
   A63        1.90700   0.00001  -0.00007   0.00000  -0.00007   1.90693
   A64        1.90136   0.00001  -0.00004   0.00004   0.00000   1.90136
   A65        1.90081   0.00001  -0.00003   0.00003   0.00000   1.90080
   A66        1.85580   0.00000   0.00001   0.00002   0.00002   1.85583
   A67        2.32087  -0.00002   0.00016  -0.00007   0.00009   2.32097
   A68        2.13192   0.00003  -0.00014   0.00009  -0.00006   2.13186
   A69        1.83037   0.00000  -0.00001  -0.00002  -0.00003   1.83034
   A70        1.90165   0.00001   0.00004  -0.00001   0.00004   1.90169
   A71        2.24614  -0.00001  -0.00006  -0.00004  -0.00010   2.24604
   A72        2.13540   0.00001   0.00002   0.00005   0.00006   2.13546
   A73        1.91514   0.00000  -0.00002   0.00004   0.00002   1.91516
   A74        2.18221   0.00001  -0.00007   0.00002  -0.00005   2.18216
   A75        2.18581  -0.00001   0.00009  -0.00005   0.00004   2.18584
   A76        1.89867  -0.00001   0.00003  -0.00007  -0.00004   1.89863
   A77        2.17424  -0.00001  -0.00003  -0.00002  -0.00005   2.17419
   A78        2.21019   0.00002  -0.00001   0.00008   0.00007   2.21026
   A79        1.87895   0.00001  -0.00004   0.00005   0.00002   1.87897
   A80        2.24610   0.00003   0.00080   0.00016   0.00096   2.24706
   A81        2.15774  -0.00003  -0.00077  -0.00019  -0.00096   2.15677
   A82        1.98587   0.00002  -0.00025  -0.00004  -0.00030   1.98557
   A83        2.12611  -0.00010  -0.00102  -0.00043  -0.00145   2.12466
   A84        2.12271   0.00006  -0.00009   0.00022   0.00012   2.12283
   A85        2.75300  -0.00010  -0.00056  -0.00053  -0.00109   2.75190
   A86        1.65786   0.00008   0.00037   0.00044   0.00081   1.65867
   A87        1.52092  -0.00006  -0.00045  -0.00013  -0.00058   1.52034
   A88        1.64738  -0.00003  -0.00006  -0.00012  -0.00018   1.64721
   A89        1.52339   0.00003  -0.00017  -0.00002  -0.00019   1.52320
   A90        2.95902  -0.00004   0.00104  -0.00023   0.00082   2.95984
    D1       -3.14148   0.00001   0.00055  -0.00001   0.00053  -3.14094
    D2        1.01452   0.00000   0.00072  -0.00009   0.00064   1.01516
    D3       -1.01671  -0.00001   0.00086  -0.00017   0.00069  -1.01601
    D4        1.06674   0.00001   0.00057  -0.00007   0.00050   1.06724
    D5       -1.06044   0.00000   0.00075  -0.00015   0.00060  -1.05984
    D6       -3.09167  -0.00001   0.00088  -0.00022   0.00066  -3.09101
    D7       -1.06520   0.00002   0.00059   0.00006   0.00065  -1.06455
    D8        3.09080   0.00000   0.00077  -0.00002   0.00075   3.09155
    D9        1.05957   0.00000   0.00091  -0.00010   0.00081   1.06038
   D10       -0.02310   0.00001  -0.00379   0.00204  -0.00176  -0.02486
   D11        3.11223   0.00000  -0.00331   0.00174  -0.00157   3.11065
   D12        2.10305   0.00001  -0.00390   0.00200  -0.00191   2.10114
   D13       -1.04481   0.00000  -0.00342   0.00170  -0.00172  -1.04653
   D14       -2.14744   0.00002  -0.00410   0.00212  -0.00197  -2.14942
   D15        0.98788   0.00001  -0.00362   0.00183  -0.00179   0.98610
   D16        3.13624  -0.00001   0.00036  -0.00003   0.00033   3.13657
   D17        0.01493  -0.00002   0.00107  -0.00047   0.00060   0.01553
   D18       -0.00008   0.00000  -0.00005   0.00022   0.00017   0.00010
   D19       -3.12139  -0.00001   0.00067  -0.00022   0.00044  -3.12094
   D20       -3.13294   0.00003  -0.00033   0.00043   0.00010  -3.13284
   D21        0.01750   0.00001  -0.00059  -0.00007  -0.00067   0.01683
   D22        0.00369   0.00002   0.00005   0.00019   0.00025   0.00393
   D23       -3.12906  -0.00001  -0.00021  -0.00030  -0.00052  -3.12958
   D24       -0.00357  -0.00002   0.00003  -0.00056  -0.00053  -0.00410
   D25       -3.03975   0.00002   0.00073  -0.00123  -0.00050  -3.04025
   D26        3.11904  -0.00001  -0.00065  -0.00014  -0.00078   3.11826
   D27        0.08286   0.00003   0.00006  -0.00081  -0.00076   0.08211
   D28       -0.00610  -0.00003  -0.00004  -0.00056  -0.00059  -0.00670
   D29        3.13671  -0.00002   0.00032  -0.00047  -0.00015   3.13656
   D30        3.12667  -0.00001   0.00023  -0.00006   0.00017   3.12684
   D31       -0.01371   0.00000   0.00059   0.00003   0.00061  -0.01309
   D32        0.00585   0.00003   0.00001   0.00068   0.00068   0.00653
   D33        3.00108   0.00001  -0.00073   0.00164   0.00089   3.00198
   D34       -3.13699   0.00002  -0.00036   0.00059   0.00022  -3.13676
   D35       -0.14176   0.00000  -0.00110   0.00155   0.00044  -0.14132
   D36        0.27047  -0.00001  -0.00019  -0.00046  -0.00066   0.26981
   D37        2.27019   0.00001  -0.00003  -0.00027  -0.00029   2.26990
   D38       -1.05057  -0.00003   0.00103  -0.00044   0.00059  -1.04999
   D39       -2.71806   0.00002   0.00064  -0.00146  -0.00081  -2.71888
   D40       -0.71834   0.00004   0.00081  -0.00126  -0.00045  -0.71879
   D41        2.24408   0.00000   0.00187  -0.00143   0.00044   2.24451
   D42       -1.06713   0.00000  -0.00089   0.00132   0.00043  -1.06671
   D43        1.06060   0.00000  -0.00067   0.00108   0.00041   1.06101
   D44        3.09220   0.00000  -0.00070   0.00109   0.00039   3.09260
   D45        3.14129   0.00001  -0.00089   0.00137   0.00048  -3.14142
   D46       -1.01416   0.00001  -0.00067   0.00114   0.00046  -1.01370
   D47        1.01744   0.00000  -0.00070   0.00114   0.00044   1.01789
   D48        1.06545  -0.00001  -0.00105   0.00125   0.00020   1.06565
   D49       -3.09000  -0.00001  -0.00083   0.00102   0.00018  -3.08981
   D50       -1.05839  -0.00001  -0.00086   0.00102   0.00017  -1.05823
   D51        0.00912   0.00000  -0.00183   0.00279   0.00096   0.01008
   D52       -3.12508   0.00001  -0.00103   0.00251   0.00148  -3.12360
   D53       -2.11730   0.00002  -0.00195   0.00314   0.00118  -2.11611
   D54        1.03168   0.00002  -0.00115   0.00286   0.00171   1.03339
   D55        2.13220   0.00001  -0.00195   0.00294   0.00099   2.13319
   D56       -1.00201   0.00001  -0.00115   0.00266   0.00151  -1.00050
   D57       -3.13470  -0.00002   0.00020  -0.00034  -0.00013  -3.13483
   D58       -0.00884  -0.00002   0.00146  -0.00041   0.00105  -0.00778
   D59        0.00069  -0.00003  -0.00047  -0.00010  -0.00058   0.00012
   D60        3.12655  -0.00002   0.00079  -0.00018   0.00061   3.12716
   D61        3.13159   0.00002  -0.00022   0.00031   0.00009   3.13168
   D62       -0.02053   0.00001  -0.00050   0.00024  -0.00026  -0.02079
   D63       -0.00413   0.00002   0.00042   0.00009   0.00051  -0.00362
   D64        3.12693   0.00002   0.00014   0.00002   0.00016   3.12709
   D65        0.00300   0.00002   0.00037   0.00008   0.00045   0.00344
   D66        3.05706   0.00000  -0.00047  -0.00177  -0.00223   3.05483
   D67       -3.12387   0.00002  -0.00082   0.00015  -0.00067  -3.12453
   D68       -0.06980   0.00000  -0.00165  -0.00170  -0.00334  -0.07315
   D69        0.00620  -0.00001  -0.00020  -0.00005  -0.00025   0.00595
   D70       -3.13851   0.00000   0.00029   0.00017   0.00046  -3.13805
   D71       -3.12490   0.00000   0.00007   0.00003   0.00010  -3.12481
   D72        0.01357   0.00001   0.00056   0.00024   0.00081   0.01438
   D73       -0.00557  -0.00001  -0.00010  -0.00002  -0.00012  -0.00569
   D74       -3.02580   0.00002   0.00108   0.00248   0.00356  -3.02224
   D75        3.13921  -0.00002  -0.00060  -0.00024  -0.00084   3.13837
   D76        0.11898   0.00000   0.00058   0.00226   0.00284   0.12182
   D77       -0.21055   0.00002   0.00193  -0.00032   0.00160  -0.20895
   D78       -2.21215  -0.00002   0.00168  -0.00062   0.00105  -2.21110
   D79        1.11003   0.00002   0.00065  -0.00037   0.00027   1.11030
   D80        2.80418   0.00000   0.00070  -0.00295  -0.00225   2.80193
   D81        0.80259  -0.00004   0.00045  -0.00325  -0.00280   0.79979
   D82       -2.15843  -0.00001  -0.00057  -0.00300  -0.00358  -2.16200
   D83       -1.05761   0.00000  -0.00014   0.00011  -0.00003  -1.05764
   D84        3.09557   0.00000  -0.00018   0.00011  -0.00007   3.09550
   D85        1.07217   0.00000  -0.00016   0.00007  -0.00009   1.07208
   D86        1.06804   0.00000  -0.00013   0.00009  -0.00004   1.06800
   D87       -1.06196   0.00000  -0.00016   0.00008  -0.00008  -1.06204
   D88       -3.08536   0.00000  -0.00014   0.00004  -0.00010  -3.08546
   D89       -3.13886   0.00000  -0.00012   0.00009  -0.00002  -3.13889
   D90        1.01431   0.00000  -0.00015   0.00009  -0.00006   1.01425
   D91       -1.00908   0.00000  -0.00013   0.00005  -0.00008  -1.00916
   D92       -0.14866   0.00001   0.00017  -0.00056  -0.00038  -0.14904
   D93        3.00058   0.00000   0.00050  -0.00129  -0.00080   2.99979
   D94        1.98409   0.00000   0.00024  -0.00056  -0.00032   1.98378
   D95       -1.14985   0.00000   0.00057  -0.00130  -0.00073  -1.15058
   D96       -2.28186   0.00001   0.00021  -0.00050  -0.00029  -2.28215
   D97        0.86739   0.00000   0.00053  -0.00124  -0.00070   0.86668
   D98       -3.13404   0.00001   0.00004   0.00025   0.00029  -3.13375
   D99        0.00812   0.00000   0.00014  -0.00023  -0.00010   0.00802
   D100       0.00085   0.00001  -0.00024   0.00089   0.00065   0.00150
   D101      -3.14018   0.00001  -0.00015   0.00041   0.00027  -3.13991
   D102       3.13578  -0.00002   0.00002  -0.00084  -0.00082   3.13496
   D103      -0.01437   0.00000  -0.00007   0.00009   0.00002  -0.01435
   D104      -0.00003  -0.00003   0.00027  -0.00140  -0.00113  -0.00116
   D105       3.13301  -0.00001   0.00018  -0.00047  -0.00029   3.13272
   D106      -0.00138   0.00000   0.00013  -0.00008   0.00005  -0.00134
   D107      -3.11317  -0.00001   0.00033  -0.00073  -0.00040  -3.11357
   D108       3.13969   0.00001   0.00004   0.00036   0.00041   3.14009
   D109       0.02790   0.00000   0.00025  -0.00029  -0.00004   0.02786
   D110      -0.00084   0.00003  -0.00020   0.00140   0.00121   0.00036
   D111       3.12654   0.00002  -0.00066   0.00083   0.00017   3.12671
   D112      -3.13386   0.00001  -0.00011   0.00047   0.00037  -3.13349
   D113      -0.00648   0.00000  -0.00057  -0.00010  -0.00067  -0.00714
   D114       0.00135  -0.00002   0.00004  -0.00081  -0.00077   0.00059
   D115       3.11500  -0.00001  -0.00012  -0.00019  -0.00031   3.11470
   D116      -3.12566  -0.00001   0.00051  -0.00022   0.00030  -3.12536
   D117      -0.01201   0.00000   0.00036   0.00040   0.00075  -0.01125
   D118      -1.62217   0.00008   0.00055   0.00203   0.00258  -1.61959
   D119       1.16656   0.00000   0.00008   0.00159   0.00167   1.16823
   D120       2.89180  -0.00001  -0.00022   0.00061   0.00040   2.89220
   D121       1.55353   0.00007   0.00076   0.00129   0.00205   1.55558
   D122      -1.94092  -0.00002   0.00029   0.00084   0.00113  -1.93978
   D123      -0.21568  -0.00002   0.00000  -0.00014  -0.00014  -0.21582
   D124      -0.38598  -0.00006  -0.00137   0.00350   0.00213  -0.38385
   D125       3.13199   0.00004  -0.00095   0.00401   0.00306   3.13505
   D126       1.39553   0.00004  -0.00060   0.00498   0.00438   1.39991
   D127       3.10571   0.00001   0.00346   0.00437   0.00783   3.11354
   D128       0.34049   0.00011   0.00388   0.00488   0.00876   0.34925
   D129      -1.39597   0.00012   0.00422   0.00586   0.01008  -1.38589
         Item               Value     Threshold  Converged?
 Maximum Force            0.000143     0.000450     YES
 RMS     Force            0.000028     0.000300     YES
 Maximum Displacement     0.015691     0.001800     NO 
 RMS     Displacement     0.002107     0.001200     NO 
 Predicted change in Energy=-2.199563D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384218   -2.648136    3.075851
      2          6           0       -2.586176   -3.726086    2.303579
      3          6           0       -1.671831   -3.121329    1.272615
      4          6           0       -1.481148   -1.798363    0.923821
      5          7           0       -0.796435   -3.837816    0.440519
      6          6           0       -0.111695   -2.968861   -0.364922
      7          7           0       -0.511675   -1.714004   -0.097322
      8          6           0       -2.046015    4.208497    2.700645
      9          6           0       -1.012639    4.857430    1.748447
     10          6           0       -0.421570    3.854371    0.795409
     11          6           0       -0.679253    2.503641    0.663224
     12          7           0        0.555982    4.126487   -0.175650
     13          6           0        0.866644    2.977704   -0.852121
     14          7           0        0.124158    1.969105   -0.364716
     15          6           0        5.226609    0.279541    2.435483
     16          6           0        5.302155   -0.351706    1.030114
     17          6           0        3.989666   -0.352298    0.289782
     18          6           0        2.690316   -0.038042    0.665953
     19          7           0        3.893135   -0.728808   -1.058972
     20          6           0        2.594050   -0.644524   -1.469051
     21          7           0        1.838815   -0.225462   -0.434631
     22          1           0       -4.034289   -3.128072    3.813791
     23          1           0       -4.025246   -2.063852    2.403929
     24          1           0       -2.716648   -1.966566    3.617197
     25          1           0       -3.284585   -4.421026    1.815646
     26          1           0       -1.996273   -4.324269    3.012579
     27          1           0       -1.954998   -0.928704    1.345070
     28          1           0       -0.691417   -4.847354    0.430891
     29          1           0        0.625448   -3.266370   -1.092195
     30          1           0       -2.888576    3.777368    2.145664
     31          1           0       -2.452606    4.967191    3.376371
     32          1           0       -1.586876    3.427631    3.319509
     33          1           0       -1.492118    5.669041    1.182597
     34          1           0       -0.210059    5.321828    2.339203
     35          1           0       -1.363268    1.901522    1.236142
     36          1           0        0.964360    5.037855   -0.357263
     37          1           0        1.591696    2.913630   -1.646833
     38          1           0        4.913979    1.329840    2.388912
     39          1           0        4.531699   -0.265574    3.086230
     40          1           0        6.212908    0.246762    2.908464
     41          1           0        5.663533   -1.386942    1.116945
     42          1           0        6.049579    0.187428    0.429995
     43          1           0        2.329399    0.298352    1.622987
     44          1           0        4.673845   -1.013445   -1.641630
     45          1           0        2.251807   -0.866868   -2.467230
     46          8           0       -1.884948    0.360235   -1.025622
     47          1           0       -2.477586   -0.382869   -1.247618
     48          1           0       -2.207490    1.227109   -1.337077
     49         28           0       -0.022248    0.075819   -0.554475
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547660   0.000000
     3  C    2.531371   1.504873   0.000000
     4  C    2.995834   2.615518   1.381396   0.000000
     5  N    3.880326   2.585855   1.404299   2.204945   0.000000
     6  C    4.759326   3.717168   2.266892   2.215023   1.368461
     7  N    4.380997   3.757174   2.281064   1.410577   2.209285
     8  C    6.996069   7.962854   7.477007   6.289558   8.450608
     9  C    7.982474   8.744194   8.020071   6.723027   8.795722
    10  C    7.500686   8.026420   7.102905   5.752616   7.709488
    11  C    6.299080   6.718379   5.744289   4.383855   6.346448
    12  N    8.484866   8.813775   7.719551   6.361021   8.101779
    13  C    8.071484   8.174424   6.939493   5.610429   7.133587
    14  N    6.742782   6.848423   5.640828   4.293152   5.934326
    15  C    9.117439   8.780777   7.778602   7.183092   7.563700
    16  C    9.214754   8.673748   7.507736   6.936664   7.049353
    17  C    8.210189   7.660255   6.378561   5.694112   5.922695
    18  C    7.037056   6.642654   5.376153   4.535012   5.162028
    19  N    8.587225   7.891254   6.490708   5.827378   5.822926
    20  C    7.772404   7.110801   5.643494   4.864609   5.033781
    21  N    6.743360   6.271579   4.860594   3.916831   4.556263
    22  H    1.094298   2.176096   3.469702   4.079042   4.729313
    23  H    1.097171   2.200912   2.817214   2.955273   4.174584
    24  H    1.096924   2.199664   2.814637   2.968000   4.156931
    25  H    2.177426   1.099453   2.141278   3.305465   2.902068
    26  H    2.177111   1.099313   2.140047   3.317900   2.879538
    27  H    2.827493   3.023652   2.212021   1.076240   3.259358
    28  H    4.368472   2.890383   2.156125   3.187946   1.015032
    29  H    5.816548   4.696503   3.300129   3.264523   2.167375
    30  H    6.511375   7.511205   7.059370   5.878991   8.079332
    31  H    7.677982   8.760239   8.394019   7.261642   9.428164
    32  H    6.340721   7.294270   6.861914   5.749914   7.854941
    33  H    8.737269   9.524808   8.792667   7.471894   9.561118
    34  H    8.610358   9.354782   8.634888   7.369945   9.372722
    35  H    5.307368   5.857038   5.032452   3.714914   5.821882
    36  H    9.474748   9.823087   8.728017   7.372623   9.083743
    37  H    8.831573   8.783290   7.456172   6.184942   7.459371
    38  H    9.228014   9.045550   8.026949   7.268410   7.944163
    39  H    8.266707   7.953102   7.065998   6.571132   6.938999
    40  H   10.025631   9.673328   8.728639   8.204866   8.479706
    41  H    9.342896   8.656638   7.539224   7.159122   6.942299
    42  H   10.199877   9.664480   8.442633   7.803786   7.941701
    43  H    6.590752   6.389224   5.275113   4.405146   5.317608
    44  H    9.479410   8.696609   7.294080   6.714282   6.498952
    45  H    8.103297   7.371690   5.870602   5.128534   5.154931
    46  O    5.302846   5.317266   4.177152   2.936482   4.577998
    47  H    4.964453   4.878513   3.807884   2.776988   4.196753
    48  H    5.989669   6.158889   5.099640   3.846130   5.550170
    49  Ni   5.648189   5.403395   4.034989   2.797554   4.111681
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.343972   0.000000
     8  C    8.040757   6.727469   0.000000
     9  C    8.156523   6.844090   1.547791   0.000000
    10  C    6.928123   5.640203   2.528666   1.504584   0.000000
    11  C    5.597096   4.288944   2.987584   2.613270   1.381429
    12  N    7.129207   5.937791   3.879457   2.587857   1.404497
    13  C    6.046168   4.947889   4.756110   3.718606   2.267685
    14  N    4.943596   3.747142   4.372752   3.755021   2.279898
    15  C    6.847764   6.581582   8.270312   7.768996   6.882672
    16  C    6.172957   6.076807   8.808049   8.217526   7.106841
    17  C    4.908788   4.718703   7.939934   7.368312   6.116431
    18  C    4.183739   3.693803   6.678765   6.232922   4.985125
    19  N    4.640927   4.614946   8.589831   7.946967   6.562083
    20  C    3.733992   3.559628   7.903694   7.323387   5.870417
    21  N    3.366837   2.802559   6.676964   6.223537   4.823626
    22  H    5.733562   5.450249   7.682290   8.784319   8.421216
    23  H    4.878674   4.327105   6.583902   7.576912   7.113310
    24  H    4.862884   4.327048   6.278632   7.277554   6.863904
    25  H    4.114716   4.321626   8.762759   9.552801   8.815891
    26  H    4.098326   4.323078   8.538610   9.320362   8.618914
    27  H    3.237913   2.186407   5.313821   5.876231   5.052854
    28  H    2.120880   3.182641   9.433725   9.799080   8.713536
    29  H    1.077412   2.166255   8.797498   8.760633   7.440715
    30  H    7.715292   6.390291   1.097171   2.200784   2.813403
    31  H    9.080642   7.776382   1.094321   2.176164   3.467686
    32  H    7.527703   6.266355   1.097066   2.200525   2.812673
    33  H    8.883341   7.557037   2.178177   1.099454   2.142199
    34  H    8.721095   7.451883   2.177356   1.099451   2.140437
    35  H    5.277355   3.946564   2.816566   3.020395   2.212388
    36  H    8.078705   6.916202   4.370467   2.893975   2.156406
    37  H    6.256879   5.314145   5.814652   4.699877   3.301935
    38  H    7.163786   6.699557   7.538259   6.926679   6.113966
    39  H    6.385869   6.137473   7.964440   7.666454   6.837886
    40  H    7.813827   7.622294   9.162333   8.649418   7.841947
    41  H    6.168603   6.301953   9.656820   9.163092   8.037613
    42  H    6.968168   6.851537   9.320058   8.568673   7.446863
    43  H    4.537114   3.883393   5.966140   5.654215   4.571431
    44  H    5.324945   5.455757   9.554085   8.848497   7.456409
    45  H    3.797923   3.737771   8.422442   7.822795   6.331023
    46  O    3.829338   2.655200   5.359116   5.355478   4.203167
    47  H    3.614409   2.638164   6.070887   6.211538   5.133748
    48  H    4.789949   3.614267   5.021747   4.911961   3.826162
    49  Ni   3.051887   1.911019   5.636529   5.398900   4.032257
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205254   0.000000
    13  C    2.216033   1.368878   0.000000
    14  N    1.409913   2.208283   1.343920   0.000000
    15  C    6.554901   6.590278   6.090790   6.060590   0.000000
    16  C    6.638136   6.635830   5.856752   5.843233   1.542479
    17  C    5.485859   5.662714   4.705967   4.556252   2.556029
    18  C    4.220682   4.754680   3.837324   3.417029   3.108839
    19  N    5.858448   5.957410   4.789642   4.686781   3.873776
    20  C    5.017175   5.346883   4.060181   3.761779   4.798921
    21  N    3.872202   4.544468   3.373379   2.785868   4.468751
    22  H    7.273138   9.466513   9.114295   7.793190   9.963724
    23  H    5.923489   8.121711   7.742722   6.414647   9.544072
    24  H    5.732337   7.888035   7.567073   6.278161   8.338871
    25  H    7.487780   9.579938   8.893306   7.563550   9.742687
    26  H    7.339915   9.385845   8.743627   7.450430   8.584761
    27  H    3.724705   5.845731   5.296162   3.955193   7.363717
    28  H    7.354676   9.080404   8.081164   6.911025   8.082480
    29  H    6.170637   7.449779   6.253340   5.309493   6.796225
    30  H    2.949766   4.168377   4.871125   4.318378   8.841664
    31  H    4.071244   4.730248   5.731983   5.442790   9.045976
    32  H    2.955231   4.158892   4.860524   4.316068   7.557483
    33  H    3.309117   2.901555   4.116689   4.323893   8.703891
    34  H    3.312285   2.887931   4.103506   4.320142   7.415612
    35  H    1.076410   3.259931   3.239061   2.186263   6.891714
    36  H    3.188275   1.015060   2.121004   3.181701   6.971926
    37  H    3.265219   2.169817   1.077670   2.165553   6.067645
    38  H    5.969928   5.778438   5.440649   5.561790   1.096830
    39  H    6.379148   6.762868   6.281886   6.027374   1.097051
    40  H    7.591870   7.520960   7.083967   7.124117   1.094336
    41  H    7.454759   7.625994   6.777721   6.644024   2.169472
    42  H    7.120142   6.786943   6.024307   6.238314   2.169735
    43  H    3.851809   4.586363   3.929979   3.406680   3.009041
    44  H    6.807195   6.747206   5.572017   5.588002   4.312797
    45  H    5.454464   5.749848   4.394085   4.121917   5.848102
    46  O    2.983301   4.567849   3.801645   2.657398   7.909488
    47  H    3.900930   5.539490   4.757493   3.616680   8.564966
    48  H    2.822454   4.170382   3.570723   2.632988   8.390228
    49  Ni   2.794416   4.109230   3.049534   1.908396   6.044159
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506891   0.000000
    18  C    2.655692   1.388730   0.000000
    19  N    2.547906   1.403643   2.213435   0.000000
    20  C    3.696674   2.264206   2.221559   1.364877   0.000000
    21  N    3.762464   2.273108   1.404089   2.205309   1.347597
    22  H   10.130462   9.192791   8.042231   9.609596   8.832401
    23  H    9.582235   8.463914   7.226565   8.744986   7.799330
    24  H    8.579159   7.658472   6.454789   8.190716   7.471360
    25  H    9.534597   8.473343   7.498786   8.568289   7.720722
    26  H    8.542744   7.682554   6.770710   8.011866   7.395714
    27  H    7.286864   6.065056   4.778433   6.326139   5.356666
    28  H    7.516171   6.491377   5.883949   6.340365   5.662848
    29  H    5.905171   4.660432   4.216261   4.137402   3.300225
    30  H    9.240226   8.234601   6.918883   8.750253   7.916975
    31  H    9.691848   8.906563   7.671269   9.611717   8.968734
    32  H    8.184343   7.386808   6.111188   8.153380   7.549364
    33  H    9.079361   8.191679   7.094397   8.657832   7.974278
    34  H    8.017931   7.350750   6.319823   8.061886   7.613356
    35  H    7.038987   5.884658   4.529743   6.309988   5.427779
    36  H    7.056108   6.214894   5.458080   6.505731   6.015098
    37  H    5.621029   4.490771   3.907469   4.348512   3.700916
    38  H    2.196500   2.844344   3.127997   4.143435   4.915695
    39  H    2.197415   2.849815   3.049624   4.219603   4.964742
    40  H    2.171597   3.487001   4.185525   4.698258   5.749187
    41  H    1.099930   2.134600   3.295898   2.881330   4.081701
    42  H    1.099751   2.134059   3.375080   2.776106   4.029789
    43  H    3.100218   2.226492   1.076725   3.270051   3.243417
    44  H    2.823276   2.153037   3.195424   1.014898   2.119300
    45  H    4.669200   3.299402   3.270486   2.167074   1.078392
    46  O    7.509151   6.062101   4.894189   5.879912   4.611680
    47  H    8.106381   6.647547   5.521583   6.382895   5.083207
    48  H    8.030630   6.598934   5.440702   6.412533   5.155115
    49  Ni   5.571622   4.122076   2.976645   4.028917   2.863627
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.808175   0.000000
    23  H    6.769366   1.766453   0.000000
    24  H    6.340425   1.767463   1.787152   0.000000
    25  H    6.993979   2.495270   2.539867   3.097178   0.000000
    26  H    6.587213   2.495263   3.097849   2.538358   1.761181
    27  H    4.249106   3.905798   2.587600   2.611480   3.766372
    28  H    5.339765   5.057147   4.770239   4.749004   2.970492
    29  H    3.339427   6.767642   5.941203   5.919245   5.007707
    30  H    6.710350   7.195861   5.956390   5.931927   8.214585
    31  H    7.739746   8.259924   7.270104   6.942961   9.553359
    32  H    6.258915   7.015082   6.077855   5.519272   8.169776
    33  H    6.961013   9.527592   8.228367   8.107357  10.267577
    34  H    6.531805   9.391483   8.313129   7.812615  10.229860
    35  H    4.191524   6.251036   4.916711   4.739532   6.633393
    36  H    5.336025  10.443493   9.107941   8.854833  10.594598
    37  H    3.374077   9.898095   8.528425   8.371866   9.463829
    38  H    4.455108  10.098255   9.561753   8.402466  10.030830
    39  H    4.432798   9.060872   8.770442   7.464170   8.942957
    40  H    5.525574  10.826549  10.507773   9.227030  10.638838
    41  H    4.287761  10.215296   9.797294   8.764397   9.474317
    42  H    4.318401  11.141231  10.510318   9.573123  10.501643
    43  H    2.179185   7.552253   6.824324   5.879568   7.336653
    44  H    3.180434  10.491181   9.651119   9.120476   9.322070
    45  H    2.171042   9.169475   8.035070   7.931906   7.850268
    46  O    3.815589   6.340968   4.713692   5.259419   5.735176
    47  H    4.395116   5.964673   4.307523   5.121686   5.132402
    48  H    4.392830   6.988293   5.303752   5.916386   6.557532
    49  Ni   1.889098   6.741153   5.417965   5.369728   6.040028
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.783140   0.000000
    28  H    2.939623   4.217604   0.000000
    29  H    4.984149   4.250135   2.559968   0.000000
    30  H    8.196601   4.864117   9.063873   8.511542   0.000000
    31  H    9.309769   6.255827  10.397256   9.860731   1.766461
    32  H    7.768768   4.797038   8.810297   8.316679   1.787358
    33  H   10.171983   6.615957  10.573587   9.460461   2.540869
    34  H    9.833167   6.565231  10.357878   9.285995   3.097945
    35  H    6.505144   2.893473   6.829872   6.006933   2.583137
    36  H   10.381259   6.857143  10.053863   8.343569   4.764303
    37  H    9.325814   6.024454   8.352389   6.279622   5.933120
    38  H    8.950390   7.305714   8.568082   7.185732   8.181040
    39  H    7.687187   6.748972   7.438043   6.459319   8.502384
    40  H    9.396585   8.398845   8.930738   7.717970   9.792040
    41  H    8.419854   7.635708   7.268460   5.813334  10.043253
    42  H    9.579191   8.133657   8.413683   6.608099   9.783752
    43  H    6.481591   4.465306   6.084794   4.794048   6.293171
    44  H    8.781441   7.271116   6.912326   4.665519   9.720376
    45  H    7.747781   5.677558   5.736370   3.208329   8.322936
    46  O    6.185793   2.699342   5.537593   4.411211   4.768766
    47  H    5.823708   2.700568   5.093076   4.238815   5.384316
    48  H    7.055630   3.450390   6.505635   5.317599   4.370033
    49  Ni   5.998452   2.890131   5.065212   3.446575   5.404448
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.767192   0.000000
    33  H    2.495551   3.098272   0.000000
    34  H    2.496097   2.538624   1.761240   0.000000
    35  H    3.894299   2.592186   3.770102   3.774272   0.000000
    36  H    5.061687   4.756078   2.967128   2.954798   4.218219
    37  H    6.768018   5.918789   5.010776   4.993418   4.250613
    38  H    8.274779   6.894045   7.830832   6.495707   6.407770
    39  H    8.731926   7.150605   8.667747   7.366233   6.547501
    40  H    9.878893   8.433476   9.578473   8.205783   7.933053
    41  H   10.552332   8.977741  10.049604   9.000033   7.759132
    42  H   10.188936   8.784285   9.353699   8.318066   7.651032
    43  H    6.909413   5.292238   6.606227   5.674251   4.044205
    44  H   10.570461   9.139622   9.521081   8.935057   7.295570
    45  H    9.503442   8.164837   8.369965   8.213559   5.869217
    46  O    6.397173   5.327094   5.763156   6.224524   2.786268
    47  H    7.071424   6.014310   6.595658   7.109890   3.553760
    48  H    6.022034   5.187606   5.156673   5.854186   2.790878
    49  Ni   6.729317   5.356347   6.038383   5.994102   2.887531
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562982   0.000000
    38  H    6.073742   5.461976   0.000000
    39  H    7.260160   6.415048   1.782621   0.000000
    40  H    7.820921   7.015591   1.769240   1.766508   0.000000
    41  H    8.095279   6.535537   3.092027   2.533100   2.486028
    42  H    7.071483   5.622999   2.536149   3.092694   2.484553
    43  H    5.314848   4.251541   2.886288   2.703557   4.091058
    44  H    7.213052   4.992152   4.668395   4.788755   4.965903
    45  H    6.401190   3.924406   5.957751   6.033273   6.769681
    46  O    5.517734   4.358070   7.669718   7.646720   9.003620
    47  H    6.482590   5.252174   8.413855   8.241728   9.653711
    48  H    5.053955   4.168227   8.037964   8.198196   9.480970
    49  Ni   5.063012   3.442561   5.882383   5.840353   7.134307
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760561   0.000000
    43  H    3.769979   3.908360   0.000000
    44  H    2.954441   2.761588   4.227879   0.000000
    45  H    4.975607   4.891680   4.253661   2.563078   0.000000
    46  O    8.038830   8.068792   4.977919   6.729356   4.549368
    47  H    8.536811   8.709316   5.640172   7.189982   4.908041
    48  H    8.649190   8.507801   5.496174   7.243315   5.054435
    49  Ni   6.104214   6.152132   3.212648   4.941831   3.117470
                   46         47         48         49
    46  O    0.000000
    47  H    0.976067   0.000000
    48  H    0.975965   1.634926   0.000000
    49  Ni   1.942298   2.592205   2.590987   0.000000
 Stoichiometry    C15H26N6NiO(2+)
 Framework group  C1[X(C15H26N6NiO)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.595962    1.997538    1.896229
      2          6           0       -5.001974    0.631447    1.292739
      3          6           0       -3.906884    0.039886    0.446881
      4          6           0       -2.659777    0.543695    0.131988
      5          7           0       -3.962104   -1.203719   -0.203082
      6          6           0       -2.789129   -1.426603   -0.871767
      7          7           0       -1.973585   -0.373785   -0.690873
      8          6           0        1.916302    4.549008    1.736827
      9          6           0        3.104421    3.895770    0.990294
     10          6           0        2.668359    2.712127    0.170165
     11          6           0        1.408466    2.171641    0.000196
     12          7           0        3.511837    1.897736   -0.603090
     13          6           0        2.777146    0.910713   -1.202958
     14          7           0        1.486615    1.054712   -0.856670
     15          6           0        2.518477   -3.623063    2.856068
     16          6           0        2.163478   -4.252201    1.493202
     17          6           0        1.534237   -3.287987    0.521057
     18          6           0        1.069179   -1.985457    0.646394
     19          7           0        1.296105   -3.628050   -0.819788
     20          6           0        0.713567   -2.576090   -1.465482
     21          7           0        0.563442   -1.560449   -0.592582
     22          1           0       -5.417013    2.391833    2.502772
     23          1           0       -4.382138    2.735621    1.113096
     24          1           0       -3.719214    1.902642    2.548572
     25          1           0       -5.911546    0.753085    0.687197
     26          1           0       -5.258313   -0.066054    2.102845
     27          1           0       -2.222143    1.473294    0.452321
     28          1           0       -4.753608   -1.838976   -0.187003
     29          1           0       -2.576049   -2.312330   -1.447006
     30          1           0        1.158016    4.921821    1.036972
     31          1           0        2.272063    5.403674    2.320367
     32          1           0        1.445365    3.845989    2.435065
     33          1           0        3.585247    4.640710    0.340163
     34          1           0        3.865903    3.579695    1.717642
     35          1           0        0.482506    2.501342    0.439005
     36          1           0        4.513042    2.025616   -0.710707
     37          1           0        3.186449    0.150675   -1.848082
     38          1           0        3.238921   -2.803406    2.745809
     39          1           0        1.627125   -3.241037    3.368970
     40          1           0        2.971433   -4.378977    3.504910
     41          1           0        1.477818   -5.097479    1.652018
     42          1           0        3.072940   -4.672702    1.039869
     43          1           0        1.067321   -1.352337    1.517308
     44          1           0        1.529323   -4.519624   -1.244903
     45          1           0        0.440224   -2.573816   -2.508654
     46          8           0       -0.873422    1.734874   -1.871249
     47          1           0       -1.792650    1.785667   -2.195513
     48          1           0       -0.286932    2.420954   -2.242506
     49         28           0       -0.164368    0.119195   -1.059248
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2045898      0.1805095      0.1213430
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       91 beta electrons
       nuclear repulsion energy      2236.1444706947 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13279 LenP2D=   52545.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.43D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Ni_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000017    0.000095   -0.001081 Ang=  -0.12 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1159.76613366     A.U. after   13 cycles
            NFock= 13  Conv=0.67D-08     -V/T= 2.0636
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13279 LenP2D=   52545.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000002740   -0.000071867   -0.000014879
      3        6          -0.000054599    0.000034859   -0.000017355
      4        6           0.000074433   -0.000049117    0.000035487
      5        7           0.000041570    0.000056236   -0.000041429
      6        6          -0.000000642   -0.000132463    0.000008418
      7        7          -0.000076299    0.000115016    0.000051320
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000042254    0.000060933   -0.000039324
     10        6          -0.000038566   -0.000038332    0.000124409
     11        6          -0.000038695    0.000021183   -0.000076520
     12        7           0.000076212   -0.000034692   -0.000115178
     13        6           0.000030243    0.000066276    0.000062111
     14        7          -0.000015315   -0.000012792    0.000004188
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000004394    0.000010726   -0.000007053
     17        6           0.000038165    0.000038489   -0.000054454
     18        6          -0.000044918   -0.000043089    0.000035036
     19        7           0.000010916   -0.000069410    0.000054701
     20        6           0.000009945    0.000112943   -0.000026519
     21        7           0.000016789    0.000273753   -0.000103689
     22        1          -0.000002774    0.000003304   -0.000007707
     23        1           0.000006842   -0.000007530    0.000013436
     24        1          -0.000005750   -0.000007627   -0.000010290
     25        1           0.000018515    0.000002510    0.000022889
     26        1           0.000015798    0.000024008    0.000000993
     27        1          -0.000011156   -0.000008767   -0.000042977
     28        1          -0.000018393    0.000005546    0.000007318
     29        1           0.000007108    0.000032564    0.000014385
     30        1           0.000049556    0.000038182    0.000028299
     31        1          -0.000002549   -0.000013200   -0.000002600
     32        1          -0.000031675    0.000048788   -0.000041762
     33        1           0.000019597   -0.000060088    0.000022297
     34        1          -0.000061097   -0.000023779   -0.000050515
     35        1           0.000028444    0.000004083    0.000029271
     36        1          -0.000001574    0.000001514    0.000021149
     37        1          -0.000010173   -0.000003589    0.000002730
     38        1          -0.000000708   -0.000003497   -0.000006887
     39        1           0.000003217    0.000000369    0.000000375
     40        1           0.000000423   -0.000002102    0.000002340
     41        1          -0.000001809    0.000006098    0.000002436
     42        1           0.000005517   -0.000002827    0.000000870
     43        1           0.000001283   -0.000004978   -0.000000744
     44        1          -0.000005134   -0.000008770   -0.000007457
     45        1           0.000001902   -0.000026754    0.000004118
     46        8          -0.000073574    0.000305292    0.000025973
     47        1           0.000027124   -0.000027413    0.000024069
     48        1           0.000006039    0.000018854   -0.000101405
     49       28           0.000015616   -0.000600794    0.000108219
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000600794 RMS     0.000072022

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000094666 RMS     0.000021860
 Search for a local minimum.
 Step number  24 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   17   18   19   20   21
                                                     22   23   24
 DE= -3.50D-06 DEPred=-2.20D-06 R= 1.59D+00
 TightC=F SS=  1.41D+00  RLast= 2.06D-02 DXNew= 5.0454D+00 6.1721D-02
 Trust test= 1.59D+00 RLast= 2.06D-02 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  0
     Eigenvalues ---    0.00175   0.00180   0.00230   0.00236   0.00261
     Eigenvalues ---    0.00351   0.00717   0.00735   0.01058   0.01175
     Eigenvalues ---    0.01326   0.01396   0.01444   0.01506   0.01578
     Eigenvalues ---    0.01773   0.01834   0.01849   0.01857   0.01904
     Eigenvalues ---    0.01958   0.02001   0.02066   0.02089   0.02247
     Eigenvalues ---    0.02258   0.02326   0.02479   0.02688   0.03393
     Eigenvalues ---    0.03797   0.03973   0.04117   0.04295   0.04521
     Eigenvalues ---    0.04571   0.05277   0.05303   0.05312   0.05372
     Eigenvalues ---    0.05386   0.05470   0.05574   0.05601   0.05629
     Eigenvalues ---    0.06371   0.08108   0.09312   0.09367   0.09604
     Eigenvalues ---    0.10695   0.11830   0.12064   0.12693   0.13007
     Eigenvalues ---    0.13146   0.13279   0.14203   0.15892   0.15957
     Eigenvalues ---    0.15984   0.15996   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16003   0.16009
     Eigenvalues ---    0.16019   0.16035   0.16058   0.16078   0.16100
     Eigenvalues ---    0.16177   0.16302   0.17318   0.21304   0.22146
     Eigenvalues ---    0.22722   0.22815   0.22890   0.23266   0.23338
     Eigenvalues ---    0.23754   0.24186   0.24773   0.25003   0.25203
     Eigenvalues ---    0.25577   0.27479   0.27787   0.28026   0.31738
     Eigenvalues ---    0.32162   0.32217   0.33708   0.33718   0.33753
     Eigenvalues ---    0.33842   0.33867   0.34010   0.34020   0.34024
     Eigenvalues ---    0.34078   0.34114   0.34171   0.34238   0.34262
     Eigenvalues ---    0.34398   0.35675   0.36099   0.36198   0.36296
     Eigenvalues ---    0.36333   0.36361   0.37812   0.39026   0.39764
     Eigenvalues ---    0.40955   0.42653   0.42869   0.43376   0.45238
     Eigenvalues ---    0.45423   0.45567   0.45575   0.45695   0.45945
     Eigenvalues ---    0.49558   0.49862   0.51167   0.53266   0.53819
     Eigenvalues ---    0.54482   0.54675   0.559131000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    24   23   22   21   20
 RFO step:  Lambda=-4.23978206D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.27420    0.06211   -0.41702   -0.03330    0.11400
 Iteration  1 RMS(Cart)=  0.00246573 RMS(Int)=  0.00000275
 Iteration  2 RMS(Cart)=  0.00000347 RMS(Int)=  0.00000116
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000116
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39524   0.00002   0.00000   0.00000   0.00000  -6.39524
    Y1       -5.00425  -0.00004   0.00000   0.00000   0.00000  -5.00425
    Z1        5.81252  -0.00001   0.00000   0.00000   0.00000   5.81252
    X8       -3.86641   0.00003   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95291   0.00007   0.00000   0.00000   0.00000   7.95291
    Z8        5.10348  -0.00005   0.00000   0.00000   0.00000   5.10348
   X15        9.87686   0.00001   0.00000   0.00000   0.00000   9.87686
   Y15        0.52826   0.00000   0.00000   0.00000   0.00000   0.52826
   Z15        4.60240  -0.00001   0.00000   0.00000   0.00000   4.60240
    R1        2.92465   0.00003  -0.00003   0.00002  -0.00001   2.92465
    R2        2.06792   0.00000   0.00001  -0.00002  -0.00001   2.06791
    R3        2.07335  -0.00002   0.00000   0.00000   0.00000   2.07335
    R4        2.07289  -0.00001   0.00004  -0.00003   0.00001   2.07290
    R5        2.84380   0.00000   0.00001  -0.00001   0.00000   2.84380
    R6        2.07767  -0.00002   0.00002  -0.00003  -0.00001   2.07766
    R7        2.07740   0.00000   0.00003   0.00000   0.00003   2.07743
    R8        2.61046  -0.00002   0.00005  -0.00003   0.00002   2.61048
    R9        2.65374   0.00000   0.00002   0.00001   0.00003   2.65377
   R10        2.66561  -0.00004  -0.00004  -0.00006  -0.00010   2.66551
   R11        2.03380  -0.00002   0.00003   0.00000   0.00003   2.03383
   R12        2.58602  -0.00006  -0.00001  -0.00007  -0.00009   2.58593
   R13        1.91813  -0.00001   0.00003  -0.00001   0.00002   1.91815
   R14        2.53974   0.00005   0.00018   0.00001   0.00019   2.53993
   R15        2.03601  -0.00001   0.00002  -0.00001   0.00001   2.03602
   R16        3.61130  -0.00002   0.00041  -0.00033   0.00008   3.61138
   R17        2.92490   0.00002   0.00012   0.00008   0.00020   2.92510
   R18        2.07335  -0.00007   0.00024  -0.00015   0.00009   2.07344
   R19        2.06797  -0.00001  -0.00001  -0.00001  -0.00002   2.06795
   R20        2.07315  -0.00007   0.00016  -0.00013   0.00003   2.07319
   R21        2.84325  -0.00003  -0.00003  -0.00005  -0.00008   2.84317
   R22        2.07767  -0.00006   0.00025  -0.00015   0.00010   2.07777
   R23        2.07766  -0.00008   0.00022  -0.00017   0.00005   2.07771
   R24        2.61052  -0.00003   0.00002  -0.00008  -0.00006   2.61046
   R25        2.65411   0.00008   0.00001   0.00014   0.00015   2.65426
   R26        2.66435  -0.00001   0.00006  -0.00003   0.00003   2.66438
   R27        2.03412   0.00000   0.00002  -0.00002   0.00000   2.03412
   R28        2.58680  -0.00007   0.00004  -0.00014  -0.00010   2.58670
   R29        1.91819   0.00000   0.00001  -0.00001   0.00000   1.91818
   R30        2.53964   0.00002   0.00002   0.00006   0.00008   2.53972
   R31        2.03650  -0.00001   0.00001  -0.00001   0.00000   2.03650
   R32        3.60635  -0.00001   0.00016   0.00005   0.00021   3.60656
   R33        2.91486   0.00000   0.00002   0.00001   0.00003   2.91490
   R34        2.07271   0.00000  -0.00001   0.00000  -0.00001   2.07270
   R35        2.07313   0.00000   0.00000   0.00000   0.00000   2.07312
   R36        2.06799   0.00000   0.00000   0.00000   0.00000   2.06800
   R37        2.84761   0.00000  -0.00002  -0.00004  -0.00006   2.84755
   R38        2.07857  -0.00001   0.00000  -0.00001  -0.00001   2.07856
   R39        2.07823   0.00000   0.00001   0.00000   0.00001   2.07824
   R40        2.62432   0.00003   0.00004  -0.00001   0.00003   2.62435
   R41        2.65250  -0.00002  -0.00001   0.00000  -0.00001   2.65249
   R42        2.65334   0.00000  -0.00007  -0.00004  -0.00011   2.65324
   R43        2.03472   0.00000   0.00001   0.00001   0.00001   2.03473
   R44        2.57924   0.00002   0.00004   0.00000   0.00004   2.57928
   R45        1.91788   0.00000   0.00000   0.00001   0.00001   1.91789
   R46        2.54659   0.00001   0.00001   0.00004   0.00005   2.54664
   R47        2.03787   0.00000   0.00001   0.00000   0.00001   2.03788
   R48        3.56988  -0.00003   0.00016  -0.00030  -0.00014   3.56974
   R49        1.84450   0.00000   0.00009   0.00000   0.00010   1.84460
   R50        1.84431   0.00005   0.00023  -0.00005   0.00018   1.84449
   R51        3.67041   0.00009  -0.00105   0.00030  -0.00075   3.66966
    A1        1.91489   0.00000   0.00004  -0.00002   0.00002   1.91491
    A2        1.94614   0.00001  -0.00008   0.00005  -0.00002   1.94611
    A3        1.94466   0.00000   0.00005  -0.00002   0.00003   1.94469
    A4        1.87492  -0.00001   0.00006  -0.00003   0.00003   1.87496
    A5        1.87679   0.00000   0.00003  -0.00002   0.00001   1.87680
    A6        1.90383   0.00000  -0.00010   0.00003  -0.00007   1.90376
    A7        1.95546  -0.00002   0.00000  -0.00002  -0.00002   1.95544
    A8        1.91149   0.00000   0.00000   0.00002   0.00002   1.91151
    A9        1.91120   0.00001   0.00001   0.00000   0.00001   1.91122
   A10        1.91339   0.00002   0.00011   0.00005   0.00015   1.91355
   A11        1.91185  -0.00001  -0.00009  -0.00010  -0.00018   1.91167
   A12        1.85788   0.00000  -0.00004   0.00006   0.00002   1.85790
   A13        2.26753   0.00002   0.00005   0.00010   0.00016   2.26769
   A14        2.18910  -0.00001  -0.00006  -0.00007  -0.00013   2.18896
   A15        1.82655  -0.00001   0.00001  -0.00003  -0.00003   1.82652
   A16        1.91233   0.00002   0.00004  -0.00003   0.00001   1.91234
   A17        2.23226   0.00001   0.00005   0.00004   0.00009   2.23235
   A18        2.13841  -0.00002  -0.00009  -0.00002  -0.00010   2.13831
   A19        1.91420   0.00002  -0.00001   0.00008   0.00007   1.91427
   A20        2.18654  -0.00002   0.00001  -0.00009  -0.00007   2.18646
   A21        2.18242   0.00001  -0.00001   0.00001   0.00000   2.18242
   A22        1.90369  -0.00001   0.00001  -0.00010  -0.00008   1.90360
   A23        2.17038   0.00003  -0.00002   0.00017   0.00014   2.17053
   A24        2.20911  -0.00002   0.00001  -0.00007  -0.00006   2.20905
   A25        1.86800  -0.00001  -0.00005   0.00008   0.00003   1.86803
   A26        1.98800   0.00005   0.00059   0.00026   0.00086   1.98886
   A27        2.41981  -0.00004  -0.00057  -0.00030  -0.00087   2.41894
   A28        1.94580  -0.00001  -0.00003  -0.00008  -0.00011   1.94569
   A29        1.91480   0.00001  -0.00006   0.00009   0.00003   1.91483
   A30        1.94555   0.00000  -0.00015   0.00008  -0.00007   1.94548
   A31        1.87491   0.00000  -0.00005  -0.00001  -0.00006   1.87485
   A32        1.90397   0.00001   0.00001  -0.00003  -0.00002   1.90395
   A33        1.87616   0.00000   0.00030  -0.00005   0.00024   1.87641
   A34        1.95245   0.00004  -0.00017   0.00014  -0.00003   1.95242
   A35        1.91235  -0.00001  -0.00015   0.00001  -0.00014   1.91221
   A36        1.91124  -0.00001   0.00007   0.00000   0.00008   1.91132
   A37        1.91501  -0.00002   0.00015  -0.00016  -0.00001   1.91500
   A38        1.91259  -0.00001   0.00009  -0.00002   0.00007   1.91266
   A39        1.85780   0.00001   0.00002   0.00001   0.00003   1.85783
   A40        2.26423   0.00003   0.00028   0.00006   0.00034   2.26458
   A41        2.19224  -0.00002  -0.00024  -0.00010  -0.00033   2.19190
   A42        1.82669  -0.00001  -0.00004   0.00003  -0.00001   1.82669
   A43        1.91152   0.00000   0.00009  -0.00008   0.00001   1.91153
   A44        2.23261  -0.00001   0.00004  -0.00003   0.00001   2.23263
   A45        2.13896   0.00001  -0.00014   0.00011  -0.00002   2.13893
   A46        1.91456   0.00000  -0.00001   0.00001   0.00000   1.91456
   A47        2.18668  -0.00001  -0.00006  -0.00004  -0.00010   2.18658
   A48        2.18189   0.00002   0.00007   0.00004   0.00010   2.18200
   A49        1.90203   0.00000   0.00007  -0.00007   0.00000   1.90204
   A50        2.17367   0.00000  -0.00009   0.00005  -0.00004   2.17362
   A51        2.20748  -0.00001   0.00002   0.00001   0.00004   2.20752
   A52        1.86994   0.00001  -0.00011   0.00010  -0.00001   1.86994
   A53        1.98767  -0.00001   0.00000   0.00003   0.00004   1.98771
   A54        2.42017   0.00000   0.00004  -0.00030  -0.00026   2.41992
   A55        1.94674  -0.00001  -0.00003  -0.00004  -0.00006   1.94668
   A56        1.94779   0.00000   0.00002   0.00002   0.00004   1.94783
   A57        1.91494   0.00000   0.00002  -0.00001   0.00002   1.91496
   A58        1.89700   0.00000   0.00000   0.00000   0.00000   1.89701
   A59        1.87961   0.00000  -0.00001   0.00003   0.00002   1.87963
   A60        1.87511   0.00000  -0.00001  -0.00001  -0.00002   1.87509
   A61        1.98792  -0.00001  -0.00002  -0.00011  -0.00013   1.98779
   A62        1.90640   0.00000   0.00004  -0.00001   0.00003   1.90643
   A63        1.90693   0.00000  -0.00008   0.00007   0.00000   1.90693
   A64        1.90136   0.00000   0.00002   0.00000   0.00002   1.90138
   A65        1.90080   0.00001   0.00004   0.00004   0.00008   1.90088
   A66        1.85583   0.00000   0.00000   0.00002   0.00002   1.85585
   A67        2.32097  -0.00002   0.00002  -0.00012  -0.00009   2.32087
   A68        2.13186   0.00002   0.00002   0.00008   0.00010   2.13196
   A69        1.83034   0.00000  -0.00004   0.00004  -0.00001   1.83033
   A70        1.90169   0.00000   0.00006  -0.00003   0.00003   1.90172
   A71        2.24604   0.00000  -0.00008   0.00001  -0.00008   2.24596
   A72        2.13546   0.00000   0.00002   0.00002   0.00005   2.13551
   A73        1.91516   0.00000   0.00000  -0.00001  -0.00001   1.91515
   A74        2.18216   0.00001  -0.00001   0.00004   0.00003   2.18218
   A75        2.18584  -0.00001   0.00001  -0.00003  -0.00002   2.18582
   A76        1.89863   0.00001   0.00001  -0.00003  -0.00002   1.89861
   A77        2.17419  -0.00001  -0.00005  -0.00001  -0.00006   2.17412
   A78        2.21026   0.00000   0.00004   0.00006   0.00009   2.21035
   A79        1.87897  -0.00001  -0.00003   0.00003   0.00000   1.87897
   A80        2.24706  -0.00003   0.00026   0.00011   0.00037   2.24743
   A81        2.15677   0.00003  -0.00023  -0.00014  -0.00037   2.15640
   A82        1.98557   0.00002  -0.00011  -0.00002  -0.00014   1.98543
   A83        2.12466  -0.00005  -0.00076  -0.00049  -0.00126   2.12340
   A84        2.12283   0.00002  -0.00007   0.00027   0.00019   2.12302
   A85        2.75190  -0.00003  -0.00067  -0.00037  -0.00104   2.75086
   A86        1.65867   0.00003   0.00061   0.00028   0.00088   1.65955
   A87        1.52034   0.00000  -0.00029   0.00013  -0.00017   1.52017
   A88        1.64721   0.00000  -0.00017  -0.00019  -0.00036   1.64685
   A89        1.52320   0.00001  -0.00011  -0.00011  -0.00022   1.52297
   A90        2.95984  -0.00006   0.00018  -0.00011   0.00007   2.95991
    D1       -3.14094   0.00001   0.00038  -0.00019   0.00019  -3.14075
    D2        1.01516   0.00000   0.00024  -0.00024  -0.00001   1.01515
    D3       -1.01601  -0.00001   0.00027  -0.00032  -0.00005  -1.01606
    D4        1.06724   0.00001   0.00032  -0.00017   0.00015   1.06740
    D5       -1.05984   0.00000   0.00018  -0.00022  -0.00004  -1.05989
    D6       -3.09101  -0.00001   0.00022  -0.00030  -0.00008  -3.09110
    D7       -1.06455   0.00001   0.00047  -0.00024   0.00023  -1.06432
    D8        3.09155   0.00000   0.00033  -0.00029   0.00004   3.09159
    D9        1.06038  -0.00001   0.00037  -0.00037   0.00000   1.06038
   D10       -0.02486   0.00002   0.00076   0.00118   0.00194  -0.02292
   D11        3.11065   0.00001   0.00040   0.00077   0.00117   3.11183
   D12        2.10114   0.00002   0.00084   0.00122   0.00206   2.10320
   D13       -1.04653   0.00001   0.00048   0.00080   0.00128  -1.04525
   D14       -2.14942   0.00003   0.00081   0.00126   0.00206  -2.14735
   D15        0.98610   0.00001   0.00045   0.00084   0.00129   0.98739
   D16        3.13657  -0.00002  -0.00028  -0.00046  -0.00074   3.13582
   D17        0.01553  -0.00002  -0.00029  -0.00043  -0.00071   0.01481
   D18        0.00010   0.00000   0.00002  -0.00011  -0.00009   0.00000
   D19       -3.12094  -0.00001   0.00001  -0.00008  -0.00006  -3.12101
   D20       -3.13284   0.00001   0.00019   0.00023   0.00042  -3.13242
   D21        0.01683   0.00001  -0.00013   0.00032   0.00019   0.01702
   D22        0.00393   0.00000  -0.00010  -0.00010  -0.00019   0.00374
   D23       -3.12958   0.00000  -0.00041  -0.00001  -0.00042  -3.13000
   D24       -0.00410   0.00001   0.00006   0.00029   0.00035  -0.00375
   D25       -3.04025   0.00002   0.00029  -0.00002   0.00027  -3.03998
   D26        3.11826   0.00001   0.00007   0.00025   0.00032   3.11858
   D27        0.08211   0.00002   0.00030  -0.00005   0.00025   0.08235
   D28       -0.00670   0.00000   0.00014   0.00028   0.00042  -0.00627
   D29        3.13656  -0.00001  -0.00016  -0.00013  -0.00029   3.13627
   D30        3.12684   0.00001   0.00045   0.00020   0.00065   3.12749
   D31       -0.01309  -0.00001   0.00016  -0.00022  -0.00006  -0.01315
   D32        0.00653  -0.00001  -0.00012  -0.00034  -0.00047   0.00607
   D33        3.00198  -0.00001  -0.00030   0.00015  -0.00016   3.00182
   D34       -3.13676   0.00001   0.00018   0.00008   0.00026  -3.13650
   D35       -0.14132   0.00000   0.00000   0.00057   0.00057  -0.14075
   D36        0.26981   0.00000  -0.00045   0.00053   0.00008   0.26989
   D37        2.26990   0.00004  -0.00009   0.00028   0.00019   2.27009
   D38       -1.04999  -0.00002   0.00015   0.00025   0.00040  -1.04958
   D39       -2.71888   0.00002  -0.00022   0.00003  -0.00019  -2.71906
   D40       -0.71879   0.00005   0.00014  -0.00022  -0.00008  -0.71887
   D41        2.24451  -0.00001   0.00038  -0.00025   0.00013   2.24465
   D42       -1.06671   0.00000  -0.00068  -0.00007  -0.00075  -1.06746
   D43        1.06101  -0.00001  -0.00071  -0.00016  -0.00087   1.06013
   D44        3.09260  -0.00001  -0.00073  -0.00015  -0.00088   3.09172
   D45       -3.14142   0.00000  -0.00056  -0.00007  -0.00063   3.14114
   D46       -1.01370   0.00000  -0.00059  -0.00016  -0.00075  -1.01445
   D47        1.01789   0.00000  -0.00061  -0.00014  -0.00075   1.01713
   D48        1.06565   0.00000  -0.00080  -0.00010  -0.00090   1.06475
   D49       -3.08981  -0.00001  -0.00083  -0.00020  -0.00103  -3.09084
   D50       -1.05823  -0.00001  -0.00085  -0.00018  -0.00103  -1.05926
   D51        0.01008   0.00001  -0.00075   0.00308   0.00233   0.01242
   D52       -3.12360   0.00000  -0.00110   0.00297   0.00187  -3.12173
   D53       -2.11611   0.00001  -0.00055   0.00308   0.00253  -2.11358
   D54        1.03339   0.00000  -0.00090   0.00297   0.00207   1.03546
   D55        2.13319   0.00002  -0.00071   0.00317   0.00246   2.13565
   D56       -1.00050   0.00001  -0.00106   0.00306   0.00200  -0.99850
   D57       -3.13483  -0.00001   0.00003  -0.00039  -0.00036  -3.13519
   D58       -0.00778  -0.00002  -0.00028  -0.00002  -0.00030  -0.00808
   D59        0.00012   0.00000   0.00033  -0.00030   0.00003   0.00015
   D60        3.12716  -0.00001   0.00002   0.00007   0.00009   3.12725
   D61        3.13168   0.00001   0.00010   0.00009   0.00019   3.13187
   D62       -0.02079   0.00001   0.00038   0.00006   0.00045  -0.02034
   D63       -0.00362   0.00000  -0.00018   0.00000  -0.00018  -0.00380
   D64        3.12709   0.00000   0.00010  -0.00002   0.00008   3.12717
   D65        0.00344   0.00001  -0.00035   0.00049   0.00013   0.00358
   D66        3.05483   0.00000  -0.00082  -0.00095  -0.00177   3.05307
   D67       -3.12453   0.00002  -0.00007   0.00015   0.00008  -3.12446
   D68       -0.07315   0.00001  -0.00053  -0.00129  -0.00182  -0.07497
   D69        0.00595   0.00000  -0.00003   0.00030   0.00027   0.00622
   D70       -3.13805   0.00000   0.00065  -0.00010   0.00055  -3.13750
   D71       -3.12481   0.00000  -0.00031   0.00033   0.00002  -3.12479
   D72        0.01438   0.00000   0.00037  -0.00007   0.00030   0.01468
   D73       -0.00569  -0.00001   0.00023  -0.00048  -0.00024  -0.00593
   D74       -3.02224   0.00000   0.00087   0.00148   0.00235  -3.01989
   D75        3.13837   0.00000  -0.00047  -0.00006  -0.00053   3.13784
   D76        0.12182   0.00000   0.00017   0.00189   0.00206   0.12388
   D77       -0.20895  -0.00001   0.00120  -0.00126  -0.00007  -0.20902
   D78       -2.21110  -0.00004   0.00070  -0.00110  -0.00040  -2.21149
   D79        1.11030   0.00002   0.00056  -0.00094  -0.00038   1.10992
   D80        2.80193  -0.00001   0.00052  -0.00330  -0.00278   2.79915
   D81        0.79979  -0.00005   0.00002  -0.00314  -0.00312   0.79667
   D82       -2.16200   0.00002  -0.00012  -0.00298  -0.00309  -2.16509
   D83       -1.05764   0.00000  -0.00005  -0.00001  -0.00006  -1.05770
   D84        3.09550   0.00000  -0.00008   0.00007  -0.00001   3.09549
   D85        1.07208   0.00000  -0.00006   0.00001  -0.00005   1.07203
   D86        1.06800   0.00000  -0.00005  -0.00002  -0.00007   1.06793
   D87       -1.06204   0.00000  -0.00009   0.00006  -0.00002  -1.06207
   D88       -3.08546   0.00000  -0.00006   0.00000  -0.00006  -3.08552
   D89       -3.13889   0.00000  -0.00003  -0.00003  -0.00006  -3.13895
   D90        1.01425   0.00000  -0.00007   0.00006  -0.00001   1.01424
   D91       -1.00916   0.00000  -0.00005   0.00000  -0.00005  -1.00921
   D92       -0.14904  -0.00001  -0.00010  -0.00094  -0.00104  -0.15008
   D93        2.99979   0.00001  -0.00008  -0.00024  -0.00032   2.99947
   D94        1.98378  -0.00001  -0.00004  -0.00103  -0.00108   1.98270
   D95       -1.15058   0.00000  -0.00003  -0.00032  -0.00036  -1.15093
   D96       -2.28215  -0.00001  -0.00001  -0.00099  -0.00101  -2.28315
   D97        0.86668   0.00001   0.00000  -0.00028  -0.00028   0.86640
   D98       -3.13375  -0.00001   0.00004  -0.00030  -0.00026  -3.13401
   D99        0.00802   0.00000  -0.00008   0.00018   0.00011   0.00813
   D100       0.00150  -0.00002   0.00003  -0.00092  -0.00089   0.00061
   D101      -3.13991  -0.00001  -0.00009  -0.00044  -0.00053  -3.14044
   D102       3.13496   0.00002  -0.00003   0.00079   0.00076   3.13572
   D103      -0.01435   0.00000   0.00003   0.00004   0.00007  -0.01428
   D104      -0.00116   0.00003  -0.00002   0.00133   0.00131   0.00015
   D105       3.13272   0.00001   0.00004   0.00058   0.00062   3.13334
   D106      -0.00134   0.00000  -0.00003   0.00020   0.00017  -0.00116
   D107      -3.11357   0.00000  -0.00006  -0.00006  -0.00011  -3.11368
   D108       3.14009   0.00000   0.00008  -0.00025  -0.00017   3.13993
   D109       0.02786  -0.00001   0.00005  -0.00050  -0.00045   0.02741
   D110       0.00036  -0.00003   0.00000  -0.00125  -0.00125  -0.00089
   D111       3.12671   0.00000  -0.00009  -0.00025  -0.00034   3.12638
   D112      -3.13349  -0.00001  -0.00006  -0.00050  -0.00056  -3.13405
   D113      -0.00714   0.00002  -0.00015   0.00050   0.00036  -0.00679
   D114       0.00059   0.00002   0.00001   0.00064   0.00066   0.00125
   D115       3.11470   0.00002   0.00005   0.00089   0.00094   3.11564
   D116      -3.12536  -0.00001   0.00011  -0.00038  -0.00028  -3.12564
   D117      -0.01125  -0.00001   0.00015  -0.00014   0.00000  -0.01125
   D118      -1.61959   0.00004   0.00186   0.00187   0.00373  -1.61586
   D119       1.16823   0.00002   0.00133   0.00150   0.00283   1.17105
   D120       2.89220  -0.00002  -0.00006  -0.00028  -0.00033   2.89186
   D121       1.55558   0.00004   0.00182   0.00158   0.00340   1.55898
   D122      -1.93978   0.00001   0.00129   0.00121   0.00249  -1.93729
   D123      -0.21582  -0.00003  -0.00010  -0.00057  -0.00067  -0.21648
   D124      -0.38385  -0.00003  -0.00041   0.00192   0.00151  -0.38234
   D125       3.13505   0.00001   0.00018   0.00231   0.00249   3.13753
   D126       1.39991   0.00004   0.00157   0.00408   0.00566   1.40557
   D127       3.11354   0.00002   0.00290   0.00276   0.00566   3.11920
   D128       0.34925   0.00005   0.00349   0.00315   0.00663   0.35588
   D129      -1.38589   0.00009   0.00488   0.00492   0.00980  -1.37608
         Item               Value     Threshold  Converged?
 Maximum Force            0.000095     0.000450     YES
 RMS     Force            0.000021     0.000300     YES
 Maximum Displacement     0.014072     0.001800     NO 
 RMS     Displacement     0.002466     0.001200     NO 
 Predicted change in Energy=-1.395055D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384218   -2.648136    3.075851
      2          6           0       -2.583638   -3.725654    2.305612
      3          6           0       -1.670229   -3.120621    1.273980
      4          6           0       -1.480604   -1.797707    0.924373
      5          7           0       -0.794039   -3.836871    0.442489
      6          6           0       -0.110056   -2.967944   -0.363547
      7          7           0       -0.510952   -1.713153   -0.096514
      8          6           0       -2.046015    4.208497    2.700645
      9          6           0       -1.013128    4.857613    1.747872
     10          6           0       -0.421835    3.854472    0.795126
     11          6           0       -0.680371    2.504074    0.661574
     12          7           0        0.556936    4.126675   -0.174795
     13          6           0        0.867573    2.978213   -0.851715
     14          7           0        0.123700    1.969769   -0.365990
     15          6           0        5.226609    0.279541    2.435483
     16          6           0        5.302930   -0.349673    1.029226
     17          6           0        3.990595   -0.349900    0.288686
     18          6           0        2.690880   -0.037864    0.665499
     19          7           0        3.894418   -0.724124   -1.060723
     20          6           0        2.595430   -0.639058   -1.471015
     21          7           0        1.839710   -0.223200   -0.435621
     22          1           0       -4.033389   -3.128207    3.814485
     23          1           0       -4.026353   -2.066422    2.402761
     24          1           0       -2.718289   -1.964111    3.616136
     25          1           0       -3.280393   -4.422985    1.818736
     26          1           0       -1.992518   -4.321292    3.015763
     27          1           0       -1.955275   -0.928115    1.344883
     28          1           0       -0.687942   -4.846314    0.433806
     29          1           0        0.627645   -3.265173   -1.090376
     30          1           0       -2.888858    3.777416    2.145962
     31          1           0       -2.452360    4.967098    3.376606
     32          1           0       -1.586461    3.427474    3.319035
     33          1           0       -1.493339    5.668691    1.181776
     34          1           0       -0.210643    5.322792    2.338193
     35          1           0       -1.365448    1.901988    1.233257
     36          1           0        0.966153    5.037917   -0.355140
     37          1           0        1.593760    2.914189   -1.645395
     38          1           0        4.913426    1.329727    2.390238
     39          1           0        4.531790   -0.266838    3.085264
     40          1           0        6.212773    0.246625    2.908741
     41          1           0        5.664844   -1.384830    1.114663
     42          1           0        6.050218    0.190752    0.430090
     43          1           0        2.329632    0.295977    1.623310
     44          1           0        4.675341   -1.007283   -1.643822
     45          1           0        2.253546   -0.859421   -2.469764
     46          8           0       -1.884017    0.359851   -1.026507
     47          1           0       -2.476006   -0.384501   -1.246268
     48          1           0       -2.206023    1.225111   -1.343263
     49         28           0       -0.021572    0.076259   -0.555499
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547656   0.000000
     3  C    2.531351   1.504874   0.000000
     4  C    2.995969   2.615623   1.381407   0.000000
     5  N    3.880297   2.585780   1.404314   2.204943   0.000000
     6  C    4.759398   3.717142   2.266924   2.215084   1.368416
     7  N    4.381066   3.757179   2.281039   1.410526   2.209262
     8  C    6.996069   7.962150   7.476133   6.288825   8.449536
     9  C    7.982597   8.743571   8.019262   6.722348   8.794662
    10  C    7.500755   8.025788   7.102092   5.751941   7.708414
    11  C    6.299586   6.718243   5.743871   4.383464   6.345747
    12  N    8.485131   8.813324   7.718971   6.360663   8.100879
    13  C    8.072131   8.174436   6.939366   5.610512   7.133113
    14  N    6.743648   6.848720   5.640900   4.293332   5.934050
    15  C    9.117439   8.778292   7.776668   7.182278   7.560759
    16  C    9.216189   8.673198   7.507530   6.937156   7.048251
    17  C    8.212066   7.660564   6.379077   5.695108   5.922444
    18  C    7.037764   6.641559   5.375213   4.534903   5.160122
    19  N    8.590204   7.893453   6.493022   5.829584   5.824987
    20  C    7.776025   7.114262   5.647034   4.867690   5.037460
    21  N    6.745381   6.272762   4.861836   3.918308   4.557009
    22  H    1.094291   2.176102   3.469690   4.079178   4.729265
    23  H    1.097169   2.200889   2.817233   2.956125   4.174327
    24  H    1.096931   2.199690   2.814540   2.967346   4.157162
    25  H    2.177431   1.099448   2.141387   3.306238   2.901644
    26  H    2.177129   1.099329   2.139927   3.317296   2.879714
    27  H    2.827826   3.023915   2.212095   1.076258   3.259393
    28  H    4.368328   2.890191   2.156107   3.187942   1.015040
    29  H    5.816633   4.696501   3.300197   3.264565   2.167418
    30  H    6.511358   7.510972   7.058918   5.878559   8.078827
    31  H    7.677929   8.759463   8.393090   7.260877   9.427032
    32  H    6.340671   7.293053   6.860526   5.748750   7.853226
    33  H    8.736850   9.523942   8.791575   7.470844   9.559878
    34  H    8.611121   9.354493   8.634475   7.369748   9.371951
    35  H    5.307938   5.856986   5.032013   3.714353   5.821196
    36  H    9.474853   9.822464   8.727330   7.372214   9.082750
    37  H    8.832320   8.783429   7.456226   6.185255   7.459065
    38  H    9.227370   9.042677   8.024721   7.267271   7.941198
    39  H    8.266429   7.949879   7.063276   6.569771   6.934973
    40  H   10.025457   9.670554   8.726540   8.203966   8.476601
    41  H    9.344930   8.656516   7.539340   7.159896   6.941289
    42  H   10.201367   9.664330   8.442904   7.804586   7.941395
    43  H    6.589822   6.385865   5.272007   4.403399   5.313388
    44  H    9.482836   8.699445   7.296987   6.716848   6.501798
    45  H    8.107880   7.376845   5.875768   5.132681   5.160833
    46  O    5.303577   5.318255   4.177515   2.936619   4.578043
    47  H    4.962822   4.877575   3.806216   2.774826   4.195208
    48  H    5.993226   6.161733   5.101218   3.847836   5.550340
    49  Ni   5.649461   5.404135   4.035480   2.798311   4.111602
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344070   0.000000
     8  C    8.039808   6.726548   0.000000
     9  C    8.155549   6.843165   1.547896   0.000000
    10  C    6.927128   5.639274   2.528694   1.504541   0.000000
    11  C    5.596348   4.288170   2.987951   2.613411   1.381395
    12  N    7.128403   5.937180   3.879459   2.587667   1.404576
    13  C    6.045730   4.947685   4.756244   3.718472   2.267706
    14  N    4.943244   3.746907   4.373078   3.755054   2.279891
    15  C    6.845489   6.580383   8.270312   7.769548   6.883010
    16  C    6.172161   6.076808   8.807811   8.217351   7.106516
    17  C    4.908655   4.719191   7.939596   7.367812   6.115780
    18  C    4.182051   3.693100   6.679189   6.233530   4.985587
    19  N    4.642908   4.616835   8.588794   7.945313   6.560317
    20  C    3.737626   3.562660   7.902186   7.320951   5.867802
    21  N    3.367551   2.803670   6.676448   6.222619   4.822524
    22  H    5.733602   5.450308   7.682286   8.784429   8.421263
    23  H    4.878789   4.327726   6.586735   7.579621   7.115758
    24  H    4.862966   4.326555   6.276238   7.275569   6.862048
    25  H    4.114674   4.322172   8.763786   9.553796   8.816770
    26  H    4.098164   4.322464   8.535776   9.317674   8.616345
    27  H    3.237973   2.186316   5.313295   5.875771   5.052406
    28  H    2.120848   3.182650   9.432525   9.797893   8.712350
    29  H    1.077417   2.166318   8.796365   8.759420   7.439481
    30  H    7.714873   6.389795   1.097218   2.200832   2.813698
    31  H    9.079649   7.775434   1.094310   2.176269   3.467709
    32  H    7.526125   6.264881   1.097083   2.200581   2.812258
    33  H    8.882171   7.555841   2.178205   1.099507   2.142197
    34  H    8.720426   7.451343   2.177524   1.099478   2.140472
    35  H    5.276555   3.945592   2.817158   3.020708   2.212365
    36  H    8.077878   6.915611   4.370230   2.893566   2.156424
    37  H    6.256646   5.314240   5.814744   4.699683   3.301953
    38  H    7.161612   6.698279   7.537738   6.926952   6.114224
    39  H    6.382555   6.135534   7.965178   7.667772   6.838737
    40  H    7.811497   7.621074   9.162276   8.649998   7.842318
    41  H    6.167724   6.302000   9.657018   9.163207   8.037416
    42  H    6.968227   6.852088   9.319156   8.567788   7.446044
    43  H    4.533526   3.881148   5.967809   5.656685   4.573768
    44  H    5.327599   5.458026   9.552768   8.846427   7.454283
    45  H    3.803765   3.742141   8.420400   7.819468   6.327555
    46  O    3.828926   2.654720   5.360035   5.355883   4.203415
    47  H    3.612630   2.636037   6.071132   6.211654   5.133790
    48  H    4.789012   3.614007   5.027861   4.916623   3.830088
    49  Ni   3.051532   1.911061   5.637041   5.399079   4.032282
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205283   0.000000
    13  C    2.216074   1.368824   0.000000
    14  N    1.409928   2.208278   1.343963   0.000000
    15  C    6.556502   6.589373   6.090131   6.061749   0.000000
    16  C    6.639196   6.634140   5.855352   5.843874   1.542496
    17  C    5.486541   5.660790   4.704266   4.556571   2.555908
    18  C    4.222179   4.754282   3.837070   3.418329   3.108618
    19  N    5.858008   5.954318   4.786729   4.685940   3.873697
    20  C    5.015784   5.343019   4.056313   3.759855   4.798714
    21  N    3.872036   4.542571   3.371532   2.785436   4.468453
    22  H    7.273663   9.466718   9.114891   7.794044   9.963030
    23  H    5.925939   8.124332   7.745351   6.417145   9.545780
    24  H    5.731250   7.886439   7.566153   6.277709   8.339623
    25  H    7.488878   9.581020   8.894643   7.564931   9.739775
    26  H    7.338226   9.383364   8.741870   7.449301   8.580220
    27  H    3.724542   5.845641   5.296500   3.955623   7.363919
    28  H    7.353920   9.079352   8.080558   6.910674   8.078553
    29  H    6.169639   7.448671   6.252551   5.308796   6.793170
    30  H    2.949953   4.169099   4.871916   4.318911   8.841931
    31  H    4.071588   4.730182   5.732043   5.443077   9.045743
    32  H    2.955633   4.158110   4.859967   4.316128   7.556988
    33  H    3.308524   2.902021   4.116754   4.323473   8.704736
    34  H    3.313136   2.887037   4.103062   4.320550   7.416708
    35  H    1.076410   3.259969   3.239098   2.186263   6.894410
    36  H    3.188277   1.015060   2.121010   3.181726   6.970022
    37  H    3.265267   2.169744   1.077670   2.165614   6.065685
    38  H    5.971427   5.777657   5.440285   5.563086   1.096823
    39  H    6.381132   6.762426   6.281453   6.028666   1.097050
    40  H    7.593502   7.520071   7.083344   7.125300   1.094338
    41  H    7.455912   7.624311   6.776179   6.644543   2.169504
    42  H    7.120805   6.784801   6.022688   6.238771   2.169751
    43  H    3.854964   4.588015   3.931636   3.409550   3.008716
    44  H    6.806477   6.743651   5.568726   5.586872   4.312835
    45  H    5.452178   5.745130   4.389355   4.119032   5.847887
    46  O    2.982628   4.568656   3.802317   2.656886   7.909034
    47  H    3.899748   5.540532   4.758471   3.616068   8.563091
    48  H    2.825373   4.173527   3.572391   2.633854   8.391486
    49  Ni   2.794561   4.109194   3.049535   1.908507   6.044063
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506859   0.000000
    18  C    2.655621   1.388745   0.000000
    19  N    2.547941   1.403637   2.213436   0.000000
    20  C    3.696688   2.264209   2.221540   1.364898   0.000000
    21  N    3.762402   2.273099   1.404033   2.205335   1.347624
    22  H   10.131376   9.194268   8.042521   9.612357   8.835928
    23  H    9.584849   8.466829   7.228716   8.748491   7.803301
    24  H    8.581286   7.660726   6.455679   8.193807   7.474656
    25  H    9.533553   8.473390   7.497690   8.570343   7.724368
    26  H    8.540705   7.681571   6.767992   8.013325   7.398600
    27  H    7.288057   6.066568   4.779212   6.328307   5.359268
    28  H    7.514310   6.490571   5.881438   6.342247   5.666558
    29  H    5.903486   4.659406   4.213735   4.138794   3.303565
    30  H    9.240419   8.234748   6.919653   8.749830   7.916134
    31  H    9.691375   8.906030   7.671548   9.610488   8.967084
    32  H    8.183750   7.386144   6.111094   8.152183   7.547813
    33  H    9.079275   8.191128   7.094998   8.655912   7.971388
    34  H    8.018088   7.350531   6.320868   8.060356   7.611030
    35  H    7.041226   5.886459   4.532016   6.310705   5.427574
    36  H    7.053384   6.212111   5.457100   6.501823   6.010638
    37  H    5.618214   4.487735   3.906216   4.344214   3.695852
    38  H    2.196463   2.844167   3.128057   4.143164   4.915130
    39  H    2.197456   2.849674   3.049039   4.219545   4.964646
    40  H    2.171627   3.486919   4.185307   4.698272   5.749075
    41  H    1.099924   2.134580   3.295532   2.881535   4.082060
    42  H    1.099755   2.134091   3.375327   2.776146   4.029682
    43  H    3.100048   2.226471   1.076731   3.270045   3.243422
    44  H    2.823385   2.153048   3.195438   1.014901   2.119312
    45  H    4.669209   3.299393   3.270488   2.167064   1.078399
    46  O    7.508772   6.061727   4.893950   5.879327   4.610949
    47  H    8.104994   6.646368   5.520121   6.382169   5.082792
    48  H    8.030755   6.598635   5.441497   6.410517   5.152223
    49  Ni   5.571632   4.122103   2.976786   4.028752   2.863310
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.809978   0.000000
    23  H    6.772338   1.766466   0.000000
    24  H    6.342149   1.767470   1.787114   0.000000
    25  H    6.995411   2.495289   2.539869   3.097203   0.000000
    26  H    6.587289   2.495309   3.097854   2.538404   1.761203
    27  H    4.250766   3.906136   2.589249   2.610377   3.767571
    28  H    5.340235   5.056966   4.769651   4.749382   2.969519
    29  H    3.339372   6.767693   5.941272   5.919400   5.007617
    30  H    6.710354   7.195940   5.959050   5.929219   8.216262
    31  H    7.739130   8.259864   7.272979   6.940443   9.554384
    32  H    6.258076   7.014976   6.080750   5.517109   8.170068
    33  H    6.959854   9.527247   8.230366   8.104707  10.268457
    34  H    6.531158   9.392135   8.316507   7.811554  10.231000
    35  H    4.192209   6.251681   4.918987   4.738672   6.634387
    36  H    5.333754  10.443505   9.110585   8.852940  10.595639
    37  H    3.371536   9.898770   8.531102   8.371098   9.465289
    38  H    4.454750  10.096889   9.563139   8.402100  10.027911
    39  H    4.432362   9.059884   8.771893   7.464999   8.939119
    40  H    5.525321  10.825604  10.509324   9.227764  10.635487
    41  H    4.287706  10.216856   9.800156   8.767546   9.473298
    42  H    4.318471  11.142206  10.513017   9.575021  10.501200
    43  H    2.179166   7.550783   6.825468   5.878848   7.333428
    44  H    3.180462  10.494447   9.654847   9.124058   9.324700
    45  H    2.171123   9.174134   8.039619   7.935846   7.855870
    46  O    3.815132   6.342047   4.715536   5.258416   5.737665
    47  H    4.394152   5.963605   4.306721   5.118285   5.133288
    48  H    4.391967   6.992354   5.308530   5.918547   6.561517
    49  Ni   1.889025   6.742406   5.420392   5.370095   6.041531
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.782444   0.000000
    28  H    2.940080   4.217639   0.000000
    29  H    4.984077   4.250154   2.560060   0.000000
    30  H    8.194452   4.863674   9.063345   8.511036   0.000000
    31  H    9.306764   6.255280  10.395975   9.859546   1.766453
    32  H    7.765323   4.796296   8.808374   8.314848   1.787399
    33  H   10.169191   6.614970  10.572296   9.459132   2.540482
    34  H    9.830693   6.565382  10.356892   9.284986   3.098059
    35  H    6.503827   2.893067   6.829181   6.005934   2.582835
    36  H   10.378416   6.856993  10.052686   8.342450   4.765027
    37  H    9.324160   6.025007   8.351925   6.279008   5.934088
    38  H    8.945243   7.305456   8.564254   7.183015   8.180861
    39  H    7.681798   6.748943   7.432862   6.455101   8.503192
    40  H    9.391705   8.398969   8.926545   7.714877   9.792242
    41  H    8.418562   7.637265   7.266590   5.811305  10.043813
    42  H    9.577569   8.134901   8.412778   6.607536   9.783427
    43  H    6.476039   4.465014   6.079788   4.789848   6.294936
    44  H    8.783776   7.273492   6.915164   4.667784   9.719718
    45  H    7.752716   5.680706   5.742680   3.214639   8.321628
    46  O    6.185857   2.699523   5.537803   4.410592   4.770117
    47  H    5.822113   2.698284   5.091915   4.237361   5.385093
    48  H    7.057570   3.453315   6.505747   5.315664   4.376667
    49  Ni   5.998082   2.891267   5.065026   3.445685   5.405348
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.767353   0.000000
    33  H    2.495843   3.098322   0.000000
    34  H    2.496019   2.539125   1.761322   0.000000
    35  H    3.894896   2.593535   3.769225   3.775759   0.000000
    36  H    5.061341   4.754885   2.968011   2.952973   4.218225
    37  H    6.768013   5.918008   5.011023   4.992615   4.250658
    38  H    8.273947   6.892877   7.831579   6.496412   6.410175
    39  H    8.732543   7.150915   8.669253   7.368361   6.550660
    40  H    9.878577   8.432924   9.579424   8.206904   7.935799
    41  H   10.552364   8.977693  10.049689   9.000587   7.761588
    42  H   10.187701   8.783009   9.352973   8.317276   7.652810
    43  H    6.910924   5.293160   6.608791   5.677405   4.047842
    44  H   10.568919   9.138227   9.518679   8.933036   7.296065
    45  H    9.501258   8.162923   8.365951   8.210264   5.868122
    46  O    6.398213   5.327530   5.763065   6.225124   2.784535
    47  H    7.071855   6.013687   6.595617   7.110093   3.550975
    48  H    6.028292   5.193388   5.160343   5.858809   2.793419
    49  Ni   6.729821   5.356448   6.038172   5.994607   2.887722
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.562980   0.000000
    38  H    6.071964   5.460498   0.000000
    39  H    7.258827   6.413274   1.782618   0.000000
    40  H    7.818978   7.013653   1.769253   1.766497   0.000000
    41  H    8.092571   6.532474   3.092013   2.533178   2.486079
    42  H    7.068190   5.620032   2.536088   3.092727   2.484604
    43  H    5.315951   4.252173   2.886661   2.702512   4.090667
    44  H    7.208552   4.987394   4.668184   4.788854   4.966066
    45  H    6.395906   3.918550   5.957093   6.033232   6.769574
    46  O    5.518922   4.359196   7.669422   7.646043   9.003166
    47  H    6.484226   5.253918   8.412281   8.239249   9.651803
    48  H    5.057329   4.169246   8.039685   8.199749   9.482252
    49  Ni   5.062983   3.442531   5.882411   5.840032   7.134216
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760571   0.000000
    43  H    3.769281   3.908658   0.000000
    44  H    2.954809   2.761645   4.227882   0.000000
    45  H    4.976055   4.891496   4.253702   2.563033   0.000000
    46  O    8.038272   8.068602   4.977996   6.728693   4.548520
    47  H    8.535110   8.708478   5.638412   7.189414   4.908274
    48  H    8.648916   8.507655   5.498728   7.240655   5.049953
    49  Ni   6.104060   6.152326   3.213042   4.941609   3.117060
                   46         47         48         49
    46  O    0.000000
    47  H    0.976119   0.000000
    48  H    0.976062   1.634978   0.000000
    49  Ni   1.941900   2.591083   2.590803   0.000000
 Stoichiometry    C15H26N6NiO(2+)
 Framework group  C1[X(C15H26N6NiO)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.601056    1.990849    1.894027
      2          6           0       -5.003198    0.622585    1.292883
      3          6           0       -3.907014    0.033446    0.446749
      4          6           0       -2.661047    0.539830    0.131433
      5          7           0       -3.959483   -1.210704   -0.202434
      6          6           0       -2.786222   -1.431341   -0.871268
      7          7           0       -1.972843   -0.376657   -0.690765
      8          6           0        1.907431    4.552122    1.737624
      9          6           0        3.096840    3.901047    0.991039
     10          6           0        2.662979    2.716524    0.171092
     11          6           0        1.403940    2.174796   -0.000959
     12          7           0        3.508669    1.902589   -0.600370
     13          6           0        2.776056    0.914552   -1.200987
     14          7           0        1.484693    1.057583   -0.857238
     15          6           0        2.521382   -3.618975    2.857582
     16          6           0        2.170194   -4.248393    1.493839
     17          6           0        1.540377   -3.285140    0.521163
     18          6           0        1.071176   -1.984109    0.646784
     19          7           0        1.305575   -3.624786   -0.820368
     20          6           0        0.722492   -2.573428   -1.466593
     21          7           0        0.567373   -1.559155   -0.592935
     22          1           0       -5.422692    2.383234    2.501005
     23          1           0       -4.390604    2.728543    1.109617
     24          1           0       -3.723194    1.899825    2.545433
     25          1           0       -5.913886    0.740326    0.688258
     26          1           0       -5.256199   -0.074698    2.104245
     27          1           0       -2.225392    1.470627    0.451049
     28          1           0       -4.749471   -1.847839   -0.185573
     29          1           0       -2.571041   -2.317013   -1.445821
     30          1           0        1.148781    4.924061    1.037624
     31          1           0        2.261653    5.407137    2.321567
     32          1           0        1.437355    3.847927    2.435284
     33          1           0        3.576041    4.646952    0.340725
     34          1           0        3.859094    3.586590    1.718321
     35          1           0        0.476853    2.503820    0.435976
     36          1           0        4.509952    2.031415   -0.706109
     37          1           0        3.187363    0.154356   -1.844649
     38          1           0        3.240124   -2.797633    2.748827
     39          1           0        1.628290   -3.239181    3.369110
     40          1           0        2.974950   -4.374091    3.506928
     41          1           0        1.486220   -5.095318    1.651099
     42          1           0        3.081421   -4.666576    1.041898
     43          1           0        1.065549   -1.351938    1.518379
     44          1           0        1.541737   -4.515473   -1.245726
     45          1           0        0.451558   -2.570930   -2.510399
     46          8           0       -0.876052    1.732483   -1.872340
     47          1           0       -1.796117    1.781019   -2.194725
     48          1           0       -0.290973    2.417262   -2.248449
     49         28           0       -0.164387    0.118552   -1.060101
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2045863      0.1805043      0.1213534
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       91 beta electrons
       nuclear repulsion energy      2236.1522614783 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13279 LenP2D=   52542.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.43D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Ni_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000022    0.000172   -0.000886 Ang=   0.10 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1159.76613587     A.U. after   12 cycles
            NFock= 12  Conv=0.73D-08     -V/T= 2.0636
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13279 LenP2D=   52542.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000001339   -0.000060370   -0.000010922
      3        6          -0.000023363    0.000019768   -0.000016796
      4        6           0.000057921   -0.000005136    0.000051170
      5        7           0.000014797    0.000019077   -0.000040651
      6        6           0.000023247   -0.000039148    0.000089911
      7        7           0.000023568   -0.000005859   -0.000082899
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000009900    0.000064090    0.000013350
     10        6          -0.000000855    0.000006220    0.000048352
     11        6          -0.000045343   -0.000002425   -0.000069884
     12        7           0.000057004   -0.000034320   -0.000067254
     13        6           0.000010045    0.000050435    0.000058341
     14        7           0.000052387   -0.000008192   -0.000007742
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000001021    0.000003295    0.000009850
     17        6          -0.000000650   -0.000082345   -0.000026909
     18        6          -0.000022325    0.000021525    0.000047653
     19        7           0.000024156    0.000075675    0.000008966
     20        6           0.000012902   -0.000021098    0.000021738
     21        7           0.000018213    0.000214964   -0.000163925
     22        1          -0.000003967    0.000002789   -0.000004708
     23        1           0.000005223   -0.000009253    0.000012515
     24        1          -0.000005808   -0.000015440   -0.000005838
     25        1           0.000020870    0.000007116    0.000015398
     26        1           0.000004847    0.000023959    0.000000220
     27        1          -0.000005325   -0.000020484   -0.000031070
     28        1          -0.000029477    0.000009456   -0.000003858
     29        1          -0.000004021    0.000028695    0.000010037
     30        1           0.000073734    0.000044535    0.000043690
     31        1           0.000002985   -0.000014125    0.000008975
     32        1          -0.000042372    0.000067156   -0.000036331
     33        1           0.000040765   -0.000080060    0.000036776
     34        1          -0.000076462   -0.000038590   -0.000057894
     35        1           0.000023010    0.000011092    0.000014904
     36        1          -0.000000093   -0.000001840    0.000013668
     37        1          -0.000022900   -0.000006835   -0.000005324
     38        1          -0.000001778   -0.000001041   -0.000003736
     39        1           0.000002481   -0.000001560   -0.000001042
     40        1          -0.000000728   -0.000001041    0.000000896
     41        1           0.000003991    0.000004405    0.000005901
     42        1          -0.000001363   -0.000005677   -0.000000094
     43        1           0.000000126    0.000003892   -0.000007183
     44        1          -0.000002363    0.000012551   -0.000010715
     45        1          -0.000004128   -0.000030925    0.000010466
     46        8          -0.000190924    0.000285571   -0.000073949
     47        1           0.000020856    0.000012154    0.000022175
     48        1           0.000042279   -0.000042704   -0.000028872
     49       28          -0.000024728   -0.000430870    0.000216587
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000430870 RMS     0.000061840

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000179364 RMS     0.000022836
 Search for a local minimum.
 Step number  25 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   17   18   19   20   21
                                                     22   23   24   25
 DE= -2.21D-06 DEPred=-1.40D-06 R= 1.58D+00
 TightC=F SS=  1.41D+00  RLast= 1.93D-02 DXNew= 5.0454D+00 5.7920D-02
 Trust test= 1.58D+00 RLast= 1.93D-02 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  0
     Eigenvalues ---    0.00145   0.00174   0.00230   0.00238   0.00258
     Eigenvalues ---    0.00324   0.00574   0.00733   0.01038   0.01101
     Eigenvalues ---    0.01329   0.01393   0.01445   0.01507   0.01573
     Eigenvalues ---    0.01717   0.01824   0.01841   0.01857   0.01897
     Eigenvalues ---    0.01964   0.01987   0.02066   0.02089   0.02241
     Eigenvalues ---    0.02256   0.02314   0.02486   0.03268   0.03563
     Eigenvalues ---    0.03800   0.03987   0.04120   0.04369   0.04517
     Eigenvalues ---    0.04597   0.05265   0.05303   0.05312   0.05372
     Eigenvalues ---    0.05384   0.05459   0.05575   0.05597   0.05625
     Eigenvalues ---    0.06185   0.08575   0.09313   0.09392   0.09605
     Eigenvalues ---    0.10802   0.12065   0.12234   0.12659   0.13013
     Eigenvalues ---    0.13102   0.13297   0.14275   0.15828   0.15949
     Eigenvalues ---    0.15985   0.15994   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16003   0.16009
     Eigenvalues ---    0.16020   0.16032   0.16068   0.16083   0.16099
     Eigenvalues ---    0.16175   0.16294   0.17799   0.21445   0.22162
     Eigenvalues ---    0.22726   0.22805   0.22868   0.23263   0.23341
     Eigenvalues ---    0.23725   0.24198   0.24794   0.25165   0.25303
     Eigenvalues ---    0.25690   0.27475   0.27938   0.28033   0.31797
     Eigenvalues ---    0.32161   0.32252   0.33712   0.33719   0.33756
     Eigenvalues ---    0.33841   0.33868   0.34015   0.34020   0.34024
     Eigenvalues ---    0.34084   0.34123   0.34175   0.34238   0.34261
     Eigenvalues ---    0.34403   0.35683   0.36093   0.36198   0.36303
     Eigenvalues ---    0.36333   0.36361   0.38276   0.39094   0.39771
     Eigenvalues ---    0.41407   0.42654   0.42865   0.43095   0.45281
     Eigenvalues ---    0.45423   0.45566   0.45574   0.45655   0.45970
     Eigenvalues ---    0.49511   0.49884   0.50381   0.53181   0.54232
     Eigenvalues ---    0.54467   0.54848   0.569691000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    25   24   23   22   21
 RFO step:  Lambda=-3.65714584D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.19678    0.23596   -0.55079   -0.00522    0.12327
 Iteration  1 RMS(Cart)=  0.00254250 RMS(Int)=  0.00000292
 Iteration  2 RMS(Cart)=  0.00000353 RMS(Int)=  0.00000045
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000045
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39524   0.00002   0.00000   0.00000   0.00000  -6.39524
    Y1       -5.00425  -0.00004   0.00000   0.00000   0.00000  -5.00425
    Z1        5.81252  -0.00001   0.00000   0.00000   0.00000   5.81252
    X8       -3.86641   0.00001   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95291   0.00007   0.00000   0.00000   0.00000   7.95291
    Z8        5.10348   0.00001   0.00000   0.00000   0.00000   5.10348
   X15        9.87686  -0.00001   0.00000   0.00000   0.00000   9.87686
   Y15        0.52826   0.00000   0.00000   0.00000   0.00000   0.52826
   Z15        4.60240   0.00000   0.00000   0.00000   0.00000   4.60240
    R1        2.92465   0.00003  -0.00003   0.00013   0.00010   2.92474
    R2        2.06791   0.00000   0.00000   0.00000  -0.00001   2.06790
    R3        2.07335  -0.00002  -0.00001  -0.00002  -0.00003   2.07332
    R4        2.07290  -0.00002   0.00001  -0.00002  -0.00001   2.07289
    R5        2.84380   0.00001   0.00000   0.00003   0.00003   2.84383
    R6        2.07766  -0.00002  -0.00002  -0.00004  -0.00006   2.07760
    R7        2.07743  -0.00001   0.00003  -0.00002   0.00001   2.07744
    R8        2.61048  -0.00002   0.00000   0.00000   0.00001   2.61049
    R9        2.65377  -0.00001   0.00004  -0.00003   0.00001   2.65378
   R10        2.66551  -0.00001  -0.00008   0.00001  -0.00007   2.66544
   R11        2.03383  -0.00003   0.00002  -0.00002  -0.00001   2.03383
   R12        2.58593  -0.00003  -0.00008  -0.00001  -0.00009   2.58584
   R13        1.91815  -0.00001   0.00001  -0.00001   0.00001   1.91816
   R14        2.53993  -0.00002   0.00017  -0.00001   0.00016   2.54008
   R15        2.03602  -0.00002   0.00001  -0.00002  -0.00002   2.03601
   R16        3.61138  -0.00001   0.00004   0.00002   0.00006   3.61145
   R17        2.92510  -0.00002   0.00007   0.00005   0.00012   2.92522
   R18        2.07344  -0.00010   0.00007  -0.00009  -0.00002   2.07342
   R19        2.06795  -0.00001  -0.00002  -0.00001  -0.00002   2.06792
   R20        2.07319  -0.00009   0.00002  -0.00009  -0.00007   2.07312
   R21        2.84317  -0.00001  -0.00007  -0.00002  -0.00009   2.84308
   R22        2.07777  -0.00010   0.00007  -0.00008  -0.00001   2.07776
   R23        2.07771  -0.00010   0.00005  -0.00012  -0.00008   2.07764
   R24        2.61046  -0.00002  -0.00003  -0.00004  -0.00006   2.61039
   R25        2.65426   0.00004   0.00008   0.00010   0.00019   2.65445
   R26        2.66438  -0.00003   0.00004  -0.00006  -0.00002   2.66436
   R27        2.03412  -0.00001   0.00001  -0.00002  -0.00001   2.03411
   R28        2.58670  -0.00005  -0.00005  -0.00008  -0.00013   2.58657
   R29        1.91818   0.00000   0.00000   0.00000   0.00000   1.91818
   R30        2.53972   0.00000   0.00003   0.00005   0.00007   2.53979
   R31        2.03650  -0.00001   0.00000  -0.00002  -0.00002   2.03648
   R32        3.60656  -0.00001   0.00011  -0.00013  -0.00002   3.60653
   R33        2.91490   0.00000   0.00003   0.00001   0.00004   2.91494
   R34        2.07270   0.00000  -0.00001   0.00000  -0.00001   2.07269
   R35        2.07312   0.00000   0.00000   0.00000   0.00000   2.07312
   R36        2.06800   0.00000   0.00000   0.00000   0.00000   2.06800
   R37        2.84755   0.00002  -0.00005   0.00003  -0.00001   2.84754
   R38        2.07856   0.00000  -0.00001  -0.00001  -0.00001   2.07854
   R39        2.07824   0.00000   0.00000  -0.00001  -0.00001   2.07823
   R40        2.62435   0.00003   0.00002   0.00004   0.00006   2.62440
   R41        2.65249  -0.00002  -0.00001  -0.00004  -0.00005   2.65244
   R42        2.65324   0.00002  -0.00006   0.00002  -0.00004   2.65319
   R43        2.03473  -0.00001   0.00001  -0.00001   0.00000   2.03472
   R44        2.57928   0.00001   0.00003   0.00004   0.00007   2.57936
   R45        1.91789   0.00000   0.00000   0.00000   0.00001   1.91789
   R46        2.54664   0.00000   0.00002  -0.00001   0.00001   2.54665
   R47        2.03788   0.00000   0.00001  -0.00001   0.00000   2.03788
   R48        3.56974   0.00000  -0.00007   0.00002  -0.00005   3.56969
   R49        1.84460  -0.00003   0.00005  -0.00001   0.00005   1.84464
   R50        1.84449  -0.00004   0.00015  -0.00002   0.00014   1.84463
   R51        3.66966   0.00018  -0.00060   0.00077   0.00017   3.66983
    A1        1.91491   0.00000   0.00002   0.00001   0.00003   1.91494
    A2        1.94611   0.00001  -0.00006   0.00005  -0.00001   1.94610
    A3        1.94469  -0.00001   0.00001  -0.00003  -0.00002   1.94468
    A4        1.87496  -0.00001   0.00007  -0.00006   0.00002   1.87497
    A5        1.87680   0.00000   0.00001   0.00001   0.00003   1.87683
    A6        1.90376   0.00000  -0.00006   0.00002  -0.00004   1.90373
    A7        1.95544   0.00000  -0.00006   0.00000  -0.00006   1.95539
    A8        1.91151   0.00000   0.00004   0.00002   0.00006   1.91157
    A9        1.91122   0.00000  -0.00003  -0.00002  -0.00005   1.91117
   A10        1.91355   0.00000   0.00018   0.00003   0.00021   1.91376
   A11        1.91167  -0.00001  -0.00016  -0.00006  -0.00022   1.91145
   A12        1.85790   0.00000   0.00003   0.00003   0.00006   1.85796
   A13        2.26769   0.00002   0.00011   0.00004   0.00014   2.26783
   A14        2.18896  -0.00001  -0.00010   0.00000  -0.00010   2.18886
   A15        1.82652  -0.00001  -0.00001  -0.00004  -0.00005   1.82647
   A16        1.91234   0.00001   0.00001   0.00006   0.00007   1.91241
   A17        2.23235   0.00000   0.00009  -0.00003   0.00006   2.23241
   A18        2.13831  -0.00001  -0.00008  -0.00004  -0.00012   2.13819
   A19        1.91427   0.00000   0.00004   0.00000   0.00004   1.91431
   A20        2.18646  -0.00002  -0.00005  -0.00008  -0.00013   2.18633
   A21        2.18242   0.00001   0.00001   0.00008   0.00009   2.18252
   A22        1.90360   0.00001  -0.00005   0.00005   0.00000   1.90360
   A23        2.17053   0.00002   0.00010   0.00008   0.00019   2.17071
   A24        2.20905  -0.00003  -0.00005  -0.00013  -0.00018   2.20887
   A25        1.86803  -0.00001   0.00001  -0.00008  -0.00006   1.86796
   A26        1.98886   0.00000   0.00053  -0.00016   0.00038   1.98924
   A27        2.41894   0.00002  -0.00060   0.00029  -0.00031   2.41863
   A28        1.94569  -0.00001  -0.00009   0.00001  -0.00007   1.94561
   A29        1.91483   0.00001  -0.00003   0.00004   0.00001   1.91484
   A30        1.94548   0.00001  -0.00008   0.00005  -0.00004   1.94544
   A31        1.87485   0.00000   0.00000  -0.00011  -0.00011   1.87474
   A32        1.90395   0.00000   0.00002   0.00002   0.00004   1.90400
   A33        1.87641  -0.00002   0.00019  -0.00002   0.00017   1.87658
   A34        1.95242   0.00004  -0.00006   0.00002  -0.00004   1.95238
   A35        1.91221   0.00000  -0.00015   0.00004  -0.00011   1.91210
   A36        1.91132  -0.00001   0.00005   0.00002   0.00007   1.91139
   A37        1.91500  -0.00002   0.00001  -0.00004  -0.00003   1.91497
   A38        1.91266  -0.00001   0.00012  -0.00005   0.00007   1.91273
   A39        1.85783   0.00001   0.00003   0.00001   0.00004   1.85787
   A40        2.26458  -0.00001   0.00028  -0.00004   0.00024   2.26482
   A41        2.19190   0.00002  -0.00023   0.00003  -0.00020   2.19170
   A42        1.82669  -0.00001  -0.00005   0.00001  -0.00003   1.82665
   A43        1.91153   0.00000   0.00005   0.00002   0.00007   1.91160
   A44        2.23263  -0.00001  -0.00003  -0.00004  -0.00006   2.23256
   A45        2.13893   0.00001  -0.00003   0.00001  -0.00002   2.13891
   A46        1.91456  -0.00001   0.00002  -0.00006  -0.00005   1.91451
   A47        2.18658   0.00000  -0.00009  -0.00003  -0.00012   2.18645
   A48        2.18200   0.00001   0.00008   0.00010   0.00018   2.18217
   A49        1.90204   0.00001   0.00002   0.00006   0.00008   1.90212
   A50        2.17362   0.00001  -0.00004   0.00004   0.00000   2.17362
   A51        2.20752  -0.00002   0.00002  -0.00010  -0.00008   2.20744
   A52        1.86994   0.00000  -0.00004  -0.00003  -0.00007   1.86987
   A53        1.98771  -0.00002   0.00000   0.00015   0.00016   1.98787
   A54        2.41992   0.00001  -0.00003  -0.00028  -0.00031   2.41961
   A55        1.94668  -0.00001  -0.00005  -0.00003  -0.00007   1.94661
   A56        1.94783   0.00000   0.00003  -0.00002   0.00001   1.94784
   A57        1.91496   0.00000   0.00002   0.00002   0.00004   1.91499
   A58        1.89701   0.00000   0.00000   0.00001   0.00002   1.89702
   A59        1.87963   0.00000   0.00001   0.00003   0.00004   1.87967
   A60        1.87509   0.00000  -0.00001  -0.00002  -0.00003   1.87506
   A61        1.98779   0.00001  -0.00010  -0.00003  -0.00013   1.98765
   A62        1.90643  -0.00001   0.00003  -0.00001   0.00002   1.90645
   A63        1.90693   0.00000  -0.00002  -0.00001  -0.00003   1.90691
   A64        1.90138   0.00000   0.00004   0.00008   0.00012   1.90149
   A65        1.90088  -0.00001   0.00004   0.00000   0.00004   1.90092
   A66        1.85585   0.00000   0.00001  -0.00003  -0.00002   1.85583
   A67        2.32087   0.00000  -0.00007  -0.00009  -0.00016   2.32072
   A68        2.13196   0.00000   0.00008   0.00010   0.00018   2.13215
   A69        1.83033   0.00000  -0.00002  -0.00001  -0.00002   1.83031
   A70        1.90172  -0.00001   0.00001   0.00003   0.00004   1.90176
   A71        2.24596   0.00001  -0.00006   0.00002  -0.00004   2.24592
   A72        2.13551   0.00000   0.00005  -0.00005   0.00000   2.13551
   A73        1.91515   0.00001   0.00001  -0.00001   0.00000   1.91515
   A74        2.18218   0.00001   0.00002   0.00004   0.00006   2.18225
   A75        2.18582  -0.00001  -0.00003  -0.00003  -0.00006   2.18576
   A76        1.89861   0.00001  -0.00003   0.00004   0.00000   1.89862
   A77        2.17412   0.00000  -0.00004  -0.00001  -0.00005   2.17407
   A78        2.21035   0.00000   0.00008  -0.00003   0.00005   2.21040
   A79        1.87897  -0.00001   0.00002  -0.00005  -0.00002   1.87895
   A80        2.24743  -0.00006   0.00014  -0.00035  -0.00021   2.24722
   A81        2.15640   0.00006  -0.00016   0.00040   0.00024   2.15665
   A82        1.98543   0.00002  -0.00008   0.00007  -0.00001   1.98542
   A83        2.12340   0.00000  -0.00082   0.00016  -0.00066   2.12274
   A84        2.12302  -0.00002   0.00029  -0.00059  -0.00029   2.12272
   A85        2.75086   0.00003  -0.00070   0.00013  -0.00057   2.75029
   A86        1.65955  -0.00002   0.00067  -0.00005   0.00062   1.66017
   A87        1.52017   0.00003  -0.00013   0.00039   0.00027   1.52044
   A88        1.64685   0.00001  -0.00025  -0.00016  -0.00041   1.64644
   A89        1.52297  -0.00001  -0.00014   0.00005  -0.00009   1.52289
   A90        2.95991  -0.00006  -0.00010  -0.00068  -0.00079   2.95912
    D1       -3.14075   0.00000   0.00011  -0.00041  -0.00030  -3.14105
    D2        1.01515   0.00000  -0.00010  -0.00046  -0.00057   1.01458
    D3       -1.01606   0.00000  -0.00014  -0.00050  -0.00065  -1.01671
    D4        1.06740   0.00000   0.00005  -0.00038  -0.00033   1.06707
    D5       -1.05989   0.00000  -0.00017  -0.00043  -0.00060  -1.06048
    D6       -3.09110   0.00000  -0.00021  -0.00047  -0.00068  -3.09177
    D7       -1.06432   0.00000   0.00015  -0.00041  -0.00026  -1.06458
    D8        3.09159   0.00000  -0.00007  -0.00046  -0.00053   3.09106
    D9        1.06038  -0.00001  -0.00011  -0.00050  -0.00061   1.05977
   D10       -0.02292   0.00001   0.00228  -0.00003   0.00225  -0.02067
   D11        3.11183   0.00001   0.00162  -0.00025   0.00137   3.11320
   D12        2.10320   0.00001   0.00242   0.00002   0.00243   2.10563
   D13       -1.04525   0.00001   0.00175  -0.00020   0.00156  -1.04369
   D14       -2.14735   0.00002   0.00246   0.00003   0.00250  -2.14485
   D15        0.98739   0.00001   0.00180  -0.00018   0.00162   0.98901
   D16        3.13582   0.00000  -0.00048  -0.00019  -0.00067   3.13516
   D17        0.01481  -0.00002  -0.00104  -0.00011  -0.00115   0.01367
   D18        0.00000   0.00001   0.00008  -0.00001   0.00007   0.00007
   D19       -3.12101  -0.00001  -0.00048   0.00007  -0.00041  -3.12142
   D20       -3.13242   0.00001   0.00060   0.00017   0.00077  -3.13165
   D21        0.01702   0.00001   0.00025   0.00033   0.00058   0.01760
   D22        0.00374   0.00001   0.00008   0.00000   0.00008   0.00382
   D23       -3.13000   0.00001  -0.00028   0.00016  -0.00012  -3.13012
   D24       -0.00375  -0.00002  -0.00021   0.00001  -0.00020  -0.00395
   D25       -3.03998  -0.00001   0.00020  -0.00038  -0.00018  -3.04016
   D26        3.11858   0.00000   0.00031  -0.00006   0.00026   3.11883
   D27        0.08235   0.00001   0.00072  -0.00045   0.00027   0.08262
   D28       -0.00627  -0.00002  -0.00021   0.00001  -0.00020  -0.00648
   D29        3.13627   0.00000  -0.00036  -0.00014  -0.00050   3.13577
   D30        3.12749  -0.00002   0.00014  -0.00015  -0.00001   3.12748
   D31       -0.01315   0.00000   0.00000  -0.00030  -0.00030  -0.01345
   D32        0.00607   0.00002   0.00026  -0.00001   0.00024   0.00631
   D33        3.00182   0.00001  -0.00018   0.00048   0.00030   3.00212
   D34       -3.13650   0.00001   0.00040   0.00014   0.00054  -3.13596
   D35       -0.14075  -0.00001  -0.00003   0.00063   0.00060  -0.14015
   D36        0.26989   0.00001   0.00001   0.00092   0.00094   0.27083
   D37        2.27009   0.00004   0.00024   0.00050   0.00073   2.27082
   D38       -1.04958  -0.00002   0.00024  -0.00013   0.00012  -1.04947
   D39       -2.71906   0.00003   0.00050   0.00040   0.00091  -2.71816
   D40       -0.71887   0.00005   0.00073  -0.00003   0.00070  -0.71817
   D41        2.24465  -0.00001   0.00074  -0.00065   0.00009   2.24473
   D42       -1.06746   0.00000   0.00010  -0.00152  -0.00142  -1.06888
   D43        1.06013   0.00000  -0.00003  -0.00153  -0.00156   1.05857
   D44        3.09172   0.00000  -0.00005  -0.00148  -0.00153   3.09019
   D45        3.14114   0.00000   0.00018  -0.00142  -0.00125   3.13990
   D46       -1.01445   0.00000   0.00004  -0.00143  -0.00139  -1.01584
   D47        1.01713   0.00000   0.00002  -0.00138  -0.00136   1.01577
   D48        1.06475   0.00000   0.00001  -0.00145  -0.00144   1.06331
   D49       -3.09084   0.00000  -0.00013  -0.00146  -0.00159  -3.09243
   D50       -1.05926   0.00000  -0.00014  -0.00141  -0.00156  -1.06081
   D51        0.01242   0.00001   0.00107   0.00194   0.00301   0.01542
   D52       -3.12173   0.00001   0.00069   0.00180   0.00249  -3.11924
   D53       -2.11358   0.00000   0.00130   0.00190   0.00320  -2.11038
   D54        1.03546   0.00000   0.00091   0.00176   0.00268   1.03814
   D55        2.13565   0.00001   0.00118   0.00194   0.00312   2.13877
   D56       -0.99850   0.00001   0.00080   0.00180   0.00260  -0.99589
   D57       -3.13519   0.00000  -0.00041   0.00031  -0.00010  -3.13529
   D58       -0.00808  -0.00001  -0.00062  -0.00040  -0.00102  -0.00910
   D59        0.00015   0.00000  -0.00009   0.00042   0.00034   0.00048
   D60        3.12725  -0.00001  -0.00030  -0.00029  -0.00059   3.12666
   D61        3.13187   0.00001   0.00035  -0.00015   0.00020   3.13207
   D62       -0.02034   0.00000   0.00054   0.00003   0.00057  -0.01977
   D63       -0.00380   0.00000   0.00005  -0.00026  -0.00021  -0.00401
   D64        3.12717   0.00000   0.00024  -0.00008   0.00015   3.12732
   D65        0.00358   0.00000   0.00010  -0.00045  -0.00035   0.00323
   D66        3.05307   0.00000  -0.00042  -0.00175  -0.00217   3.05090
   D67       -3.12446   0.00001   0.00029   0.00022   0.00052  -3.12394
   D68       -0.07497   0.00001  -0.00023  -0.00108  -0.00130  -0.07627
   D69        0.00622   0.00000   0.00001  -0.00001   0.00000   0.00622
   D70       -3.13750  -0.00001   0.00038  -0.00004   0.00034  -3.13716
   D71       -3.12479   0.00000  -0.00017  -0.00019  -0.00036  -3.12515
   D72        0.01468  -0.00001   0.00020  -0.00022  -0.00002   0.01466
   D73       -0.00593   0.00001  -0.00007   0.00027   0.00021  -0.00572
   D74       -3.01989   0.00000   0.00065   0.00203   0.00268  -3.01720
   D75        3.13784   0.00001  -0.00044   0.00031  -0.00014   3.13770
   D76        0.12388   0.00001   0.00027   0.00206   0.00234   0.12622
   D77       -0.20902  -0.00002   0.00067  -0.00244  -0.00177  -0.21079
   D78       -2.21149  -0.00004   0.00027  -0.00203  -0.00175  -2.21325
   D79        1.10992   0.00002   0.00044  -0.00132  -0.00088   1.10904
   D80        2.79915  -0.00002  -0.00009  -0.00428  -0.00437   2.79478
   D81        0.79667  -0.00004  -0.00048  -0.00387  -0.00436   0.79232
   D82       -2.16509   0.00003  -0.00032  -0.00317  -0.00348  -2.16858
   D83       -1.05770   0.00000   0.00000   0.00029   0.00028  -1.05742
   D84        3.09549   0.00000   0.00000   0.00021   0.00021   3.09569
   D85        1.07203   0.00000  -0.00003   0.00026   0.00023   1.07226
   D86        1.06793   0.00000  -0.00001   0.00028   0.00027   1.06820
   D87       -1.06207   0.00000  -0.00001   0.00020   0.00019  -1.06188
   D88       -3.08552   0.00000  -0.00003   0.00024   0.00021  -3.08531
   D89       -3.13895   0.00000   0.00000   0.00026   0.00026  -3.13869
   D90        1.01424   0.00000   0.00000   0.00018   0.00018   1.01442
   D91       -1.00921   0.00000  -0.00002   0.00022   0.00020  -1.00901
   D92       -0.15008   0.00000  -0.00006  -0.00066  -0.00072  -0.15081
   D93        2.99947  -0.00001  -0.00026  -0.00120  -0.00146   2.99801
   D94        1.98270   0.00000  -0.00006  -0.00063  -0.00070   1.98200
   D95       -1.15093  -0.00001  -0.00026  -0.00117  -0.00144  -1.15237
   D96       -2.28315   0.00000  -0.00001  -0.00063  -0.00063  -2.28378
   D97        0.86640  -0.00001  -0.00020  -0.00116  -0.00137   0.86503
   D98       -3.13401   0.00000   0.00003  -0.00005  -0.00002  -3.13403
   D99        0.00813   0.00000  -0.00009  -0.00015  -0.00023   0.00789
   D100       0.00061   0.00001   0.00020   0.00042   0.00063   0.00124
   D101      -3.14044   0.00001   0.00009   0.00033   0.00041  -3.14002
   D102       3.13572  -0.00002  -0.00020  -0.00016  -0.00035   3.13536
   D103      -0.01428   0.00000   0.00011   0.00010   0.00021  -0.01407
   D104       0.00015  -0.00003  -0.00035  -0.00056  -0.00091  -0.00076
   D105       3.13334  -0.00001  -0.00004  -0.00031  -0.00034   3.13299
   D106      -0.00116   0.00000   0.00001  -0.00014  -0.00013  -0.00129
   D107      -3.11368   0.00000  -0.00030  -0.00015  -0.00045  -3.11413
   D108       3.13993   0.00000   0.00012  -0.00005   0.00007   3.13999
   D109       0.02741   0.00000  -0.00020  -0.00006  -0.00025   0.02716
   D110      -0.00089   0.00003   0.00037   0.00050   0.00087  -0.00002
   D111       3.12638   0.00002   0.00039   0.00055   0.00094   3.12732
   D112      -3.13405   0.00001   0.00006   0.00024   0.00030  -3.13375
   D113      -0.00679   0.00000   0.00008   0.00029   0.00037  -0.00642
   D114       0.00125  -0.00002  -0.00023  -0.00022  -0.00045   0.00080
   D115       3.11564  -0.00002   0.00007  -0.00023  -0.00016   3.11548
   D116      -3.12564  -0.00001  -0.00026  -0.00027  -0.00052  -3.12616
   D117      -0.01125  -0.00001   0.00004  -0.00028  -0.00023  -0.01148
   D118      -1.61586   0.00000   0.00272   0.00019   0.00290  -1.61295
   D119       1.17105   0.00003   0.00213   0.00024   0.00237   1.17342
   D120       2.89186  -0.00003  -0.00013  -0.00093  -0.00106   2.89080
   D121       1.55898  -0.00001   0.00235   0.00019   0.00254   1.56153
   D122      -1.93729   0.00003   0.00176   0.00024   0.00200  -1.93529
   D123      -0.21648  -0.00003  -0.00049  -0.00093  -0.00142  -0.21791
   D124      -0.38234   0.00001  -0.00048   0.00251   0.00203  -0.38031
   D125       3.13753  -0.00002   0.00018   0.00249   0.00267   3.14020
   D126       1.40557   0.00003   0.00244   0.00363   0.00607   1.41164
   D127       3.11920   0.00003   0.00158   0.00371   0.00529   3.12448
   D128       0.35588   0.00000   0.00224   0.00369   0.00593   0.36181
   D129      -1.37608   0.00005   0.00449   0.00483   0.00932  -1.36676
         Item               Value     Threshold  Converged?
 Maximum Force            0.000179     0.000450     YES
 RMS     Force            0.000023     0.000300     YES
 Maximum Displacement     0.014113     0.001800     NO 
 RMS     Displacement     0.002543     0.001200     NO 
 Predicted change in Energy=-1.070823D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384218   -2.648136    3.075851
      2          6           0       -2.581151   -3.725444    2.307809
      3          6           0       -1.668425   -3.120316    1.275606
      4          6           0       -1.479380   -1.797474    0.925395
      5          7           0       -0.791592   -3.836472    0.444705
      6          6           0       -0.107773   -2.967611   -0.361457
      7          7           0       -0.509570   -1.712836   -0.095282
      8          6           0       -2.046015    4.208497    2.700645
      9          6           0       -1.013323    4.857696    1.747615
     10          6           0       -0.421621    3.854410    0.795354
     11          6           0       -0.681694    2.504519    0.660021
     12          7           0        0.559181    4.126278   -0.172749
     13          6           0        0.869547    2.978037   -0.850028
     14          7           0        0.123657    1.970014   -0.366420
     15          6           0        5.226609    0.279541    2.435483
     16          6           0        5.303804   -0.347977    1.028493
     17          6           0        3.991686   -0.347876    0.287581
     18          6           0        2.691661   -0.037509    0.664807
     19          7           0        3.896072   -0.718805   -1.062749
     20          6           0        2.596932   -0.634571   -1.472861
     21          7           0        1.840751   -0.221381   -0.436730
     22          1           0       -4.033055   -3.128198    3.814779
     23          1           0       -4.026883   -2.068603    2.401414
     24          1           0       -2.719876   -1.962080    3.615502
     25          1           0       -3.276245   -4.425124    1.821995
     26          1           0       -1.988971   -4.318476    3.019264
     27          1           0       -1.954847   -0.927908    1.345052
     28          1           0       -0.684960   -4.845868    0.436686
     29          1           0        0.630652   -3.264583   -1.087642
     30          1           0       -2.889316    3.778125    2.146130
     31          1           0       -2.451777    4.966929    3.377125
     32          1           0       -1.586453    3.426947    3.318299
     33          1           0       -1.493995    5.668221    1.181125
     34          1           0       -0.211113    5.323560    2.337694
     35          1           0       -1.368156    1.902714    1.230323
     36          1           0        0.969925    5.037176   -0.351348
     37          1           0        1.597199    2.913702   -1.642326
     38          1           0        4.912654    1.329536    2.391300
     39          1           0        4.531999   -0.268096    3.084425
     40          1           0        6.212641    0.246799    2.909029
     41          1           0        5.666258   -1.383031    1.112817
     42          1           0        6.051032    0.193571    0.430304
     43          1           0        2.330050    0.294084    1.623259
     44          1           0        4.677308   -0.999815   -1.646474
     45          1           0        2.255316   -0.853701   -2.471976
     46          8           0       -1.883310    0.359409   -1.027272
     47          1           0       -2.475111   -0.385761   -1.244872
     48          1           0       -2.204274    1.223347   -1.348880
     49         28           0       -0.020831    0.076430   -0.555658
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547707   0.000000
     3  C    2.531359   1.504889   0.000000
     4  C    2.996080   2.615729   1.381411   0.000000
     5  N    3.880306   2.585731   1.404319   2.204910   0.000000
     6  C    4.759437   3.717108   2.266921   2.215065   1.368366
     7  N    4.381149   3.757244   2.281069   1.410487   2.209287
     8  C    6.996069   7.961666   7.475614   6.288424   8.448927
     9  C    7.982660   8.743123   8.018767   6.721944   8.794048
    10  C    7.500717   8.025291   7.101547   5.751483   7.707756
    11  C    6.299978   6.718303   5.743810   4.383363   6.345597
    12  N    8.485073   8.812740   7.718360   6.360227   8.100075
    13  C    8.072227   8.174100   6.938986   5.610266   7.132548
    14  N    6.744013   6.848776   5.640856   4.293306   5.933875
    15  C    9.117439   8.775952   7.774692   7.180853   7.558009
    16  C    9.217598   8.672742   7.507256   6.937092   7.047286
    17  C    8.213988   7.661037   6.379614   5.695674   5.922393
    18  C    7.038807   6.640999   5.374674   4.534641   5.158838
    19  N    8.593773   7.896516   6.496059   5.831957   5.828074
    20  C    7.779420   7.117550   5.650334   4.870349   5.040965
    21  N    6.747418   6.274087   4.863150   3.919531   4.557964
    22  H    1.094287   2.176163   3.469717   4.079292   4.729285
    23  H    1.097152   2.200915   2.817067   2.956673   4.173869
    24  H    1.096926   2.199719   2.814636   2.966918   4.157593
    25  H    2.177498   1.099419   2.141530   3.307138   2.901196
    26  H    2.177143   1.099333   2.139786   3.316538   2.880000
    27  H    2.828064   3.024131   2.212128   1.076256   3.259376
    28  H    4.368204   2.889981   2.156043   3.187890   1.015044
    29  H    5.816687   4.696505   3.300228   3.264500   2.167469
    30  H    6.512000   7.511635   7.059524   5.879236   8.079442
    31  H    7.677853   8.758855   8.392470   7.260419   9.426302
    32  H    6.340140   7.291586   6.859006   5.747350   7.851535
    33  H    8.736402   9.523249   8.790775   7.470088   9.559020
    34  H    8.611702   9.354275   8.634282   7.369682   9.371582
    35  H    5.308550   5.857346   5.032200   3.714397   5.821329
    36  H    9.474612   9.821649   8.726543   7.371676   9.081755
    37  H    8.832312   8.782963   7.455736   6.184958   7.458342
    38  H    9.226515   9.039741   8.022254   7.265341   7.938217
    39  H    8.266266   7.946905   7.060612   6.567883   6.931237
    40  H   10.025376   9.668038   8.724490   8.202502   8.473799
    41  H    9.346930   8.656481   7.539379   7.160100   6.940430
    42  H   10.202850   9.664280   8.443127   7.804901   7.941219
    43  H    6.589350   6.383190   5.269421   4.401521   5.309909
    44  H    9.487123   8.703484   7.300918   6.719789   6.506036
    45  H    8.111887   7.381373   5.880276   5.136223   5.166004
    46  O    5.304117   5.319377   4.178265   2.937381   4.578643
    47  H    4.961196   4.877117   3.805436   2.773891   4.194796
    48  H    5.996573   6.164734   5.103182   3.850085   5.551070
    49  Ni   5.650087   5.404529   4.035750   2.798642   4.111641
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344154   0.000000
     8  C    8.039264   6.726073   0.000000
     9  C    8.154976   6.842655   1.547959   0.000000
    10  C    6.926520   5.638724   2.528668   1.504491   0.000000
    11  C    5.596160   4.287913   2.988153   2.613480   1.381361
    12  N    7.127671   5.936622   3.879458   2.587574   1.404674
    13  C    6.045212   4.947312   4.756239   3.718342   2.267692
    14  N    4.943048   3.746716   4.373233   3.755073   2.279911
    15  C    6.842697   6.578608   8.270312   7.769776   6.882748
    16  C    6.170867   6.076267   8.807802   8.217193   7.105977
    17  C    4.908139   4.719217   7.939600   7.367482   6.115090
    18  C    4.180376   3.692199   6.679728   6.233972   4.985640
    19  N    4.645397   4.618849   8.587772   7.943404   6.558149
    20  C    3.740819   3.565212   7.901292   7.319180   5.865783
    21  N    3.368113   2.804467   6.676368   6.222068   4.821664
    22  H    5.733635   5.450391   7.682234   8.784443   8.421175
    23  H    4.878637   4.327996   6.589034   7.581729   7.117544
    24  H    4.863166   4.326372   6.274318   7.273971   6.860522
    25  H    4.114732   4.322840   8.764981   9.554951   8.817797
    26  H    4.097929   4.321849   8.533115   9.315101   8.613851
    27  H    3.237938   2.186207   5.313059   5.875520   5.052081
    28  H    2.120855   3.182709   9.431834   9.797219   8.711649
    29  H    1.077408   2.166287   8.795600   8.758581   7.438617
    30  H    7.715564   6.390444   1.097207   2.200826   2.814237
    31  H    9.079002   7.774898   1.094298   2.176324   3.467675
    32  H    7.524458   6.263353   1.097047   2.200583   2.811549
    33  H    8.881372   7.555019   2.178178   1.099504   2.142128
    34  H    8.720070   7.451129   2.177605   1.099438   2.140451
    35  H    5.276589   3.945453   2.817441   3.020830   2.212294
    36  H    8.077014   6.914994   4.370042   2.893291   2.156447
    37  H    6.255989   5.313820   5.814713   4.699535   3.301946
    38  H    7.158760   6.696240   7.537054   6.926720   6.113635
    39  H    6.378791   6.133126   7.966018   7.668859   6.839098
    40  H    7.808722   7.619329   9.162088   8.650075   7.841933
    41  H    6.166345   6.301518   9.657408   9.163320   8.037030
    42  H    6.967843   6.852163   9.318597   8.567058   7.445150
    43  H    4.529982   3.878731   5.969366   5.658636   4.575264
    44  H    5.331087   5.460613   9.551284   8.843843   7.451517
    45  H    3.808818   3.745848   8.419221   7.817224   6.325167
    46  O    3.829477   2.655177   5.360906   5.356441   4.203990
    47  H    3.612570   2.635534   6.071115   6.211734   5.134043
    48  H    4.788992   3.614513   5.033371   4.920888   3.833808
    49  Ni   3.051468   1.911095   5.637274   5.399131   4.032246
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205307   0.000000
    13  C    2.216036   1.368755   0.000000
    14  N    1.409917   2.208317   1.344001   0.000000
    15  C    6.558264   6.586740   6.087730   6.062052   0.000000
    16  C    6.640684   6.631243   5.852678   5.844038   1.542518
    17  C    5.487745   5.657919   4.701447   4.556532   2.555811
    18  C    4.223914   4.752482   3.835146   3.418804   3.108340
    19  N    5.857789   5.949938   4.782441   4.684627   3.873584
    20  C    5.015223   5.339326   4.052495   3.758346   4.798537
    21  N    3.872483   4.540291   3.369025   2.784882   4.468173
    22  H    7.274037   9.466595   9.114934   7.794385   9.962757
    23  H    5.927579   8.126183   7.746966   6.418591   9.546835
    24  H    5.730581   7.884869   7.565029   6.277160   8.340500
    25  H    7.490115   9.582065   8.895734   7.566127   9.736979
    26  H    7.336775   9.380613   8.739660   7.447896   8.575964
    27  H    3.724479   5.845413   5.296412   3.955663   7.363442
    28  H    7.353780   9.078474   8.079951   6.910505   8.075373
    29  H    6.169207   7.447614   6.251707   5.308315   6.789407
    30  H    2.950286   4.170197   4.873002   4.319743   8.842627
    31  H    4.071770   4.730134   5.731990   5.443206   9.045215
    32  H    2.955656   4.156949   4.858848   4.315586   7.556676
    33  H    3.307626   2.902774   4.116917   4.323012   8.705045
    34  H    3.314065   2.886029   4.102545   4.320946   7.417581
    35  H    1.076404   3.259981   3.239058   2.186235   6.897683
    36  H    3.188270   1.015059   2.121040   3.181805   6.965693
    37  H    3.265208   2.169671   1.077660   2.165597   6.061349
    38  H    5.972825   5.774845   5.437874   5.563248   1.096818
    39  H    6.383394   6.760398   6.279399   6.029174   1.097048
    40  H    7.595208   7.517267   7.080877   7.125570   1.094338
    41  H    7.457517   7.621508   6.773486   6.644658   2.169535
    42  H    7.121998   6.781614   6.019991   6.238934   2.169748
    43  H    3.858037   4.587736   3.931135   3.411119   3.008317
    44  H    6.805819   6.738520   5.563872   5.585173   4.312872
    45  H    5.450969   5.741385   4.385577   4.117123   5.847732
    46  O    2.982002   4.570041   3.803531   2.656820   7.908729
    47  H    3.898549   5.542100   4.760018   3.615930   8.561783
    48  H    2.827603   4.176958   3.574376   2.634768   8.392270
    49  Ni   2.794680   4.109051   3.049386   1.908494   6.043493
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506852   0.000000
    18  C    2.655550   1.388774   0.000000
    19  N    2.548041   1.403610   2.213418   0.000000
    20  C    3.696763   2.264219   2.221505   1.364936   0.000000
    21  N    3.762398   2.273137   1.404009   2.205374   1.347629
    22  H   10.132618   9.196075   8.043412   9.615950   8.839346
    23  H    9.586823   8.469159   7.230490   8.751891   7.806496
    24  H    8.583553   7.663275   6.457190   8.197715   7.478113
    25  H    9.532576   8.473559   7.497076   8.573253   7.727780
    26  H    8.538887   7.680887   6.765978   8.015871   7.401409
    27  H    7.288658   6.067614   4.779705   6.330441   5.361471
    28  H    7.513091   6.490391   5.879959   6.345613   5.670292
    29  H    5.901098   4.657786   4.211038   4.140601   3.306300
    30  H    9.241268   8.235671   6.921032   8.749901   7.916306
    31  H    9.690889   8.905653   7.671768   9.609123   8.965971
    32  H    8.183453   7.385810   6.111116   8.151007   7.546645
    33  H    9.078987   8.190516   7.095185   8.653432   7.968972
    34  H    8.018394   7.350624   6.321844   8.058670   7.609519
    35  H    7.044245   5.889128   4.535018   6.312102   5.428346
    36  H    7.048854   6.207903   5.454299   6.496133   6.006135
    37  H    5.613443   4.482856   3.902609   4.337722   3.690315
    38  H    2.196427   2.843858   3.127683   4.142414   4.914471
    39  H    2.197480   2.849674   3.048699   4.219786   4.964639
    40  H    2.171672   3.486871   4.185052   4.698287   5.749011
    41  H    1.099918   2.134655   3.295356   2.882333   4.082485
    42  H    1.099752   2.134114   3.375465   2.775877   4.029723
    43  H    3.099871   2.226474   1.076729   3.270016   3.243391
    44  H    2.823622   2.153061   3.195442   1.014905   2.119317
    45  H    4.669295   3.299393   3.270470   2.167071   1.078401
    46  O    7.508739   6.061738   4.893979   5.879205   4.610761
    47  H    8.104390   6.646000   5.519392   6.382481   5.083258
    48  H    8.030703   6.598232   5.441955   6.408435   5.149641
    49  Ni   5.571480   4.122060   2.976597   4.028854   2.863471
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.811946   0.000000
    23  H    6.774690   1.766459   0.000000
    24  H    6.344284   1.767479   1.787071   0.000000
    25  H    6.996923   2.495189   2.540152   3.097225   0.000000
    26  H    6.587629   2.495573   3.097863   2.538174   1.761222
    27  H    4.252116   3.906376   2.590448   2.609545   3.768831
    28  H    5.341156   5.056841   4.768837   4.749947   2.968310
    29  H    3.339027   6.767754   5.941087   5.919638   5.007662
    30  H    6.711241   7.196515   5.961834   5.927707   8.218763
    31  H    7.738854   8.259725   7.275417   6.938290   9.555566
    32  H    6.257497   7.014434   6.082553   5.514942   8.170027
    33  H    6.958836   9.526801   8.231833   8.102497  10.269505
    34  H    6.530999   9.392616   8.319149   7.810713  10.232195
    35  H    4.193797   6.252293   4.920533   4.738444   6.635692
    36  H    5.330859  10.443168   9.112513   8.850995  10.596627
    37  H    3.367719   9.898702   8.532613   8.369895   9.466274
    38  H    4.454177  10.095712   9.563618   8.401722  10.024884
    39  H    4.432102   9.059457   8.772844   7.466011   8.935507
    40  H    5.525099  10.825215  10.510310   9.228657  10.632378
    41  H    4.287777  10.218751   9.802422   8.770746   9.472361
    42  H    4.318611  11.143502  10.515088   9.577116  10.500821
    43  H    2.179145   7.550091   6.826303   5.878866   7.330823
    44  H    3.180486  10.498844   9.658708   9.128673   9.328559
    45  H    2.171155   9.178247   8.043130   7.939674   7.860751
    46  O    3.815060   6.342732   4.716570   5.257804   5.740238
    47  H    4.393948   5.962233   4.305271   5.115460   5.134583
    48  H    4.391068   6.995981   5.312583   5.920969   6.565728
    49  Ni   1.889001   6.743018   5.421614   5.370190   6.042759
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.781548   0.000000
    28  H    2.940799   4.217600   0.000000
    29  H    4.983954   4.250042   2.560248   0.000000
    30  H    8.193164   4.864330   9.063920   8.511592   0.000000
    31  H    9.303817   6.255027  10.395134   9.858666   1.766364
    32  H    7.761638   4.795225   8.806580   8.312908   1.787388
    33  H   10.166507   6.614240  10.571414   9.458140   2.539806
    34  H    9.828234   6.565577  10.356429   9.284272   3.098038
    35  H    6.502994   2.893059   6.829346   6.005760   2.582595
    36  H   10.375178   6.856697  10.051577   8.341249   4.766167
    37  H    9.321772   6.024900   8.351135   6.277985   5.935355
    38  H    8.940180   7.304332   8.560924   7.179451   8.180858
    39  H    7.676775   6.748329   7.428538   6.450239   8.504600
    40  H    9.387243   8.398441   8.923263   7.711147   9.792747
    41  H    8.417476   7.638214   7.265422   5.808579  10.045054
    42  H    9.576165   8.135637   8.412465   6.606324   9.783809
    43  H    6.471359   4.464416   6.075965   4.785504   6.297120
    44  H    8.787599   7.275979   6.919941   4.670855   9.719380
    45  H    7.757084   5.683368   5.748298   3.219979   8.321535
    46  O    6.186131   2.700041   5.538422   4.411005   4.771808
    47  H    5.821121   2.696721   5.091644   4.237700   5.385945
    48  H    7.059663   3.456498   6.506299   5.314749   4.383067
    49  Ni   5.997403   2.891680   5.065059   3.445258   5.406516
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.767425   0.000000
    33  H    2.496312   3.098285   0.000000
    34  H    2.495632   2.539741   1.761315   0.000000
    35  H    3.895177   2.594337   3.767930   3.777196   0.000000
    36  H    5.061076   4.753338   2.969444   2.950901   4.218194
    37  H    6.767926   5.916659   5.011460   4.991790   4.250593
    38  H    8.272686   6.891797   7.831594   6.496775   6.412876
    39  H    8.732943   7.151468   8.670353   7.370301   6.554536
    40  H    9.877797   8.432479   9.579651   8.207590   7.939055
    41  H   10.552326   8.977854  10.049579   9.001232   7.764851
    42  H   10.186583   8.782165   9.352164   8.316814   7.655427
    43  H    6.912119   5.294052   6.610609   5.680101   4.052014
    44  H   10.567045   9.136733   9.515409   8.930584   7.297141
    45  H    9.499917   8.161520   8.362891   8.208212   5.868082
    46  O    6.399305   5.327466   5.762991   6.225917   2.782788
    47  H    7.072107   6.012403   6.595358   7.110332   3.548106
    48  H    6.034136   5.198088   5.163558   5.863043   2.795161
    49  Ni   6.730027   5.355809   6.037778   5.995004   2.887963
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563052   0.000000
    38  H    6.067440   5.456369   0.000000
    39  H    7.255261   6.409295   1.782624   0.000000
    40  H    7.814335   7.009244   1.769273   1.766476   0.000000
    41  H    8.088163   6.527631   3.091999   2.533152   2.486213
    42  H    7.063225   5.615295   2.536104   3.092726   2.484558
    43  H    5.314690   4.250119   2.886502   2.701783   4.090226
    44  H    7.201895   4.980231   4.667428   4.789357   4.966277
    45  H    6.391535   3.913408   5.956460   6.033225   6.769544
    46  O    5.520809   4.360808   7.668957   7.645652   9.002864
    47  H    6.486517   5.256247   8.410890   8.237491   9.650495
    48  H    5.061216   4.170684   8.040578   8.200974   9.483031
    49  Ni   5.062840   3.442235   5.881676   5.839278   7.133670
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760553   0.000000
    43  H    3.768760   3.908830   0.000000
    44  H    2.956107   2.761213   4.227878   0.000000
    45  H    4.976490   4.891571   4.253698   2.562976   0.000000
    46  O    8.038162   8.068817   4.978150   6.728492   4.548299
    47  H    8.534351   8.708442   5.637193   7.189954   4.909347
    48  H    8.648608   8.507409   5.500657   7.237898   5.046128
    49  Ni   6.103836   6.152509   3.212740   4.941729   3.117412
                   46         47         48         49
    46  O    0.000000
    47  H    0.976144   0.000000
    48  H    0.976135   1.635053   0.000000
    49  Ni   1.941989   2.590777   2.590761   0.000000
 Stoichiometry    C15H26N6NiO(2+)
 Framework group  C1[X(C15H26N6NiO)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.606225    1.983879    1.891506
      2          6           0       -5.004537    0.613267    1.293032
      3          6           0       -3.907248    0.026350    0.446760
      4          6           0       -2.662309    0.535108    0.131180
      5          7           0       -3.957002   -1.218371   -0.201550
      6          6           0       -2.783226   -1.437074   -0.870015
      7          7           0       -1.972098   -0.380409   -0.690350
      8          6           0        1.898039    4.555995    1.737409
      9          6           0        3.088836    3.906955    0.991133
     10          6           0        2.657346    2.721242    0.171746
     11          6           0        1.399061    2.178641   -0.002783
     12          7           0        3.505345    1.907035   -0.597067
     13          6           0        2.774708    0.917968   -1.198237
     14          7           0        1.482445    1.060447   -0.857508
     15          6           0        2.525171   -3.613889    2.858912
     16          6           0        2.177565   -4.244021    1.494557
     17          6           0        1.546974   -3.282034    0.521141
     18          6           0        1.073941   -1.982356    0.646718
     19          7           0        1.316453   -3.621098   -0.821251
     20          6           0        0.731088   -2.571116   -1.467732
     21          7           0        0.571353   -1.557922   -0.593647
     22          1           0       -5.428610    2.374762    2.498431
     23          1           0       -4.398661    2.720833    1.105657
     24          1           0       -3.727568    1.896735    2.542362
     25          1           0       -5.916350    0.726916    0.689376
     26          1           0       -5.254084   -0.083554    2.105866
     27          1           0       -2.228708    1.467186    0.449845
     28          1           0       -4.745670   -1.857131   -0.184165
     29          1           0       -2.565787   -2.322829   -1.443571
     30          1           0        1.139394    4.927347    1.037110
     31          1           0        2.250710    5.411203    2.321985
     32          1           0        1.428484    3.850714    2.434266
     33          1           0        3.566388    4.653573    0.340431
     34          1           0        3.851762    3.594447    1.718489
     35          1           0        0.470871    2.507258    0.432096
     36          1           0        4.506815    2.036351   -0.700407
     37          1           0        3.187942    0.157204   -1.839975
     38          1           0        3.241909   -2.790663    2.751226
     39          1           0        1.630372   -3.236499    3.369230
     40          1           0        2.979777   -4.367894    3.508824
     41          1           0        1.495427   -5.092628    1.650674
     42          1           0        3.090496   -4.659940    1.043976
     43          1           0        1.064753   -1.350880    1.518784
     44          1           0        1.556311   -4.510643   -1.246938
     45          1           0        0.461798   -2.568843   -2.511967
     46          8           0       -0.879144    1.730198   -1.873885
     47          1           0       -1.799949    1.776891   -2.194499
     48          1           0       -0.295129    2.413540   -2.254423
     49         28           0       -0.164648    0.117988   -1.060498
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2045974      0.1805027      0.1213594
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       91 beta electrons
       nuclear repulsion energy      2236.1562179183 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13278 LenP2D=   52543.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.43D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Ni_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000065    0.000149   -0.000959 Ang=   0.11 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1159.76613767     A.U. after   11 cycles
            NFock= 11  Conv=0.69D-08     -V/T= 2.0636
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13278 LenP2D=   52543.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000000722   -0.000013923    0.000003036
      3        6          -0.000003261    0.000014560   -0.000011433
      4        6          -0.000004611    0.000033954    0.000029858
      5        7           0.000018127   -0.000004553   -0.000004592
      6        6           0.000015922    0.000049169    0.000071013
      7        7           0.000101870   -0.000096506   -0.000109802
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000052985    0.000039611    0.000048123
     10        6           0.000026460    0.000035734   -0.000047742
     11        6          -0.000019402   -0.000039477    0.000007629
     12        7           0.000003317   -0.000034452   -0.000007215
     13        6           0.000039845    0.000014567    0.000046284
     14        7           0.000060620    0.000042777   -0.000044723
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000006006    0.000015326    0.000013402
     17        6          -0.000013730    0.000033345   -0.000034732
     18        6          -0.000002650   -0.000022698    0.000069390
     19        7          -0.000012930   -0.000028209    0.000016824
     20        6           0.000037273    0.000032925   -0.000006174
     21        7           0.000026861    0.000136714   -0.000125694
     22        1          -0.000000949    0.000000701   -0.000000921
     23        1          -0.000001766   -0.000007446    0.000004451
     24        1          -0.000002892   -0.000015544    0.000000649
     25        1           0.000013633    0.000005425    0.000000230
     26        1          -0.000005617    0.000015590    0.000003093
     27        1          -0.000004135   -0.000018328   -0.000007749
     28        1          -0.000018954    0.000012240   -0.000010760
     29        1          -0.000014883    0.000010636   -0.000004876
     30        1           0.000074293    0.000029846    0.000039213
     31        1           0.000005931   -0.000010144    0.000019397
     32        1          -0.000037870    0.000059240   -0.000014828
     33        1           0.000044480   -0.000071114    0.000037535
     34        1          -0.000060106   -0.000035855   -0.000043510
     35        1           0.000000613    0.000016198   -0.000008365
     36        1          -0.000001687   -0.000006211   -0.000005404
     37        1          -0.000022923   -0.000003897   -0.000011961
     38        1          -0.000001573    0.000001096    0.000000221
     39        1          -0.000000562   -0.000001030   -0.000001027
     40        1          -0.000000309   -0.000001101   -0.000001222
     41        1          -0.000002757    0.000000765    0.000003816
     42        1          -0.000000739   -0.000006704   -0.000003601
     43        1          -0.000001485    0.000000426   -0.000002796
     44        1          -0.000003931   -0.000002173   -0.000002193
     45        1          -0.000005169   -0.000015571    0.000007655
     46        8          -0.000198246    0.000262297   -0.000100948
     47        1           0.000010642    0.000035456    0.000011750
     48        1           0.000053691   -0.000094229    0.000027841
     49       28          -0.000054599   -0.000344680    0.000213045
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000344680 RMS     0.000055174

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000172987 RMS     0.000022493
 Search for a local minimum.
 Step number  26 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   17   18   19   20   21
                                                     22   23   24   25   26
 DE= -1.80D-06 DEPred=-1.07D-06 R= 1.68D+00
 TightC=F SS=  1.41D+00  RLast= 2.06D-02 DXNew= 5.0454D+00 6.1657D-02
 Trust test= 1.68D+00 RLast= 2.06D-02 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  0
     Eigenvalues ---    0.00129   0.00179   0.00230   0.00237   0.00259
     Eigenvalues ---    0.00347   0.00474   0.00732   0.00993   0.01058
     Eigenvalues ---    0.01332   0.01401   0.01445   0.01507   0.01568
     Eigenvalues ---    0.01702   0.01821   0.01852   0.01864   0.01901
     Eigenvalues ---    0.01969   0.01999   0.02065   0.02090   0.02241
     Eigenvalues ---    0.02263   0.02312   0.02496   0.03357   0.03757
     Eigenvalues ---    0.03951   0.03990   0.04126   0.04363   0.04533
     Eigenvalues ---    0.04659   0.05264   0.05304   0.05312   0.05376
     Eigenvalues ---    0.05381   0.05455   0.05574   0.05598   0.05626
     Eigenvalues ---    0.06001   0.08798   0.09312   0.09400   0.09610
     Eigenvalues ---    0.10984   0.11978   0.12067   0.12625   0.13019
     Eigenvalues ---    0.13059   0.13499   0.14336   0.15782   0.15939
     Eigenvalues ---    0.15990   0.15993   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16003   0.16003   0.16010
     Eigenvalues ---    0.16026   0.16032   0.16072   0.16084   0.16105
     Eigenvalues ---    0.16159   0.16293   0.17503   0.21450   0.22173
     Eigenvalues ---    0.22572   0.22818   0.22867   0.23283   0.23415
     Eigenvalues ---    0.23717   0.24204   0.24804   0.25183   0.25550
     Eigenvalues ---    0.25833   0.27480   0.28021   0.28177   0.31791
     Eigenvalues ---    0.32164   0.32306   0.33712   0.33720   0.33757
     Eigenvalues ---    0.33840   0.33866   0.34019   0.34022   0.34029
     Eigenvalues ---    0.34085   0.34134   0.34189   0.34238   0.34266
     Eigenvalues ---    0.34419   0.35662   0.36055   0.36198   0.36299
     Eigenvalues ---    0.36334   0.36362   0.37323   0.39112   0.39444
     Eigenvalues ---    0.40388   0.42657   0.42867   0.43117   0.45340
     Eigenvalues ---    0.45423   0.45573   0.45612   0.45643   0.45966
     Eigenvalues ---    0.49512   0.49893   0.50349   0.53083   0.54402
     Eigenvalues ---    0.54454   0.54948   0.579871000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    26   25   24   23   22
 RFO step:  Lambda=-2.96150164D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.43634   -0.12945   -0.58151    0.09722    0.17740
 Iteration  1 RMS(Cart)=  0.00187208 RMS(Int)=  0.00000232
 Iteration  2 RMS(Cart)=  0.00000201 RMS(Int)=  0.00000090
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000090
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39524   0.00000   0.00000   0.00000   0.00000  -6.39524
    Y1       -5.00425  -0.00002   0.00000   0.00000   0.00000  -5.00425
    Z1        5.81252   0.00001   0.00000   0.00000   0.00000   5.81252
    X8       -3.86641   0.00000   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95291   0.00004   0.00000   0.00000   0.00000   7.95291
    Z8        5.10348   0.00006   0.00000   0.00000   0.00000   5.10348
   X15        9.87686  -0.00001   0.00000   0.00000   0.00000   9.87686
   Y15        0.52826   0.00000   0.00000   0.00000   0.00000   0.52826
   Z15        4.60240   0.00000   0.00000   0.00000   0.00000   4.60240
    R1        2.92474   0.00000   0.00008  -0.00007   0.00001   2.92475
    R2        2.06790   0.00000  -0.00001   0.00001   0.00000   2.06790
    R3        2.07332  -0.00001  -0.00003   0.00000  -0.00003   2.07329
    R4        2.07289  -0.00001  -0.00002   0.00000  -0.00003   2.07286
    R5        2.84383   0.00000   0.00001  -0.00003  -0.00002   2.84381
    R6        2.07760  -0.00001  -0.00006   0.00001  -0.00005   2.07755
    R7        2.07744  -0.00001   0.00000  -0.00001  -0.00001   2.07743
    R8        2.61049  -0.00002  -0.00003  -0.00001  -0.00004   2.61045
    R9        2.65378   0.00000   0.00002   0.00002   0.00004   2.65382
   R10        2.66544   0.00001  -0.00005   0.00002  -0.00003   2.66540
   R11        2.03383  -0.00002  -0.00002   0.00000  -0.00002   2.03381
   R12        2.58584  -0.00001  -0.00010   0.00002  -0.00007   2.58576
   R13        1.91816  -0.00001  -0.00001  -0.00001  -0.00002   1.91814
   R14        2.54008  -0.00007   0.00007  -0.00008  -0.00001   2.54007
   R15        2.03601  -0.00001  -0.00002   0.00000  -0.00002   2.03598
   R16        3.61145  -0.00004  -0.00019  -0.00022  -0.00041   3.61103
   R17        2.92522  -0.00005   0.00006  -0.00015  -0.00010   2.92512
   R18        2.07342  -0.00009  -0.00013  -0.00005  -0.00018   2.07324
   R19        2.06792   0.00000  -0.00002   0.00002   0.00000   2.06792
   R20        2.07312  -0.00007  -0.00014  -0.00002  -0.00016   2.07296
   R21        2.84308   0.00001  -0.00007   0.00007  -0.00001   2.84307
   R22        2.07776  -0.00009  -0.00012  -0.00006  -0.00018   2.07758
   R23        2.07764  -0.00008  -0.00017  -0.00003  -0.00020   2.07744
   R24        2.61039  -0.00001  -0.00005   0.00001  -0.00004   2.61035
   R25        2.65445   0.00000   0.00015  -0.00006   0.00009   2.65454
   R26        2.66436  -0.00002  -0.00004   0.00001  -0.00003   2.66432
   R27        2.03411  -0.00001  -0.00001  -0.00003  -0.00003   2.03408
   R28        2.58657  -0.00003  -0.00012   0.00002  -0.00010   2.58647
   R29        1.91818  -0.00001  -0.00001   0.00000  -0.00001   1.91817
   R30        2.53979  -0.00001   0.00004  -0.00003   0.00001   2.53980
   R31        2.03648  -0.00001  -0.00001  -0.00001  -0.00002   2.03646
   R32        3.60653  -0.00001  -0.00006  -0.00003  -0.00009   3.60644
   R33        2.91494   0.00000   0.00002   0.00000   0.00002   2.91495
   R34        2.07269   0.00000   0.00000   0.00000   0.00000   2.07268
   R35        2.07312   0.00000   0.00000   0.00000   0.00000   2.07312
   R36        2.06800   0.00000   0.00000   0.00000   0.00000   2.06800
   R37        2.84754   0.00002  -0.00002   0.00002   0.00000   2.84754
   R38        2.07854   0.00000  -0.00001   0.00000  -0.00001   2.07853
   R39        2.07823   0.00000   0.00000   0.00000  -0.00001   2.07823
   R40        2.62440   0.00000   0.00002  -0.00003   0.00000   2.62440
   R41        2.65244   0.00000  -0.00004   0.00001  -0.00003   2.65241
   R42        2.65319   0.00004  -0.00001   0.00004   0.00003   2.65322
   R43        2.03472   0.00000  -0.00001   0.00000   0.00000   2.03472
   R44        2.57936  -0.00001   0.00004  -0.00002   0.00003   2.57938
   R45        1.91789   0.00000   0.00001   0.00000   0.00000   1.91789
   R46        2.54665   0.00000  -0.00001   0.00000   0.00000   2.54664
   R47        2.03788   0.00000   0.00000   0.00000   0.00000   2.03788
   R48        3.56969   0.00001  -0.00017   0.00013  -0.00004   3.56965
   R49        1.84464  -0.00004  -0.00001  -0.00002  -0.00003   1.84462
   R50        1.84463  -0.00011   0.00002  -0.00009  -0.00007   1.84455
   R51        3.66983   0.00017   0.00062   0.00035   0.00097   3.67080
    A1        1.91494   0.00000   0.00001  -0.00003  -0.00002   1.91492
    A2        1.94610   0.00000   0.00002  -0.00001   0.00001   1.94611
    A3        1.94468  -0.00001  -0.00003  -0.00001  -0.00004   1.94464
    A4        1.87497   0.00000   0.00000  -0.00001  -0.00001   1.87496
    A5        1.87683   0.00000  -0.00001   0.00001   0.00000   1.87682
    A6        1.90373   0.00001   0.00002   0.00004   0.00006   1.90379
    A7        1.95539   0.00001  -0.00006  -0.00004  -0.00009   1.95529
    A8        1.91157   0.00000   0.00009   0.00002   0.00011   1.91168
    A9        1.91117  -0.00001  -0.00009  -0.00003  -0.00012   1.91105
   A10        1.91376  -0.00001   0.00018  -0.00005   0.00013   1.91389
   A11        1.91145   0.00000  -0.00019   0.00008  -0.00011   1.91133
   A12        1.85796   0.00000   0.00007   0.00002   0.00009   1.85805
   A13        2.26783   0.00001   0.00012  -0.00009   0.00002   2.26785
   A14        2.18886   0.00000  -0.00007   0.00004  -0.00003   2.18883
   A15        1.82647  -0.00001  -0.00005   0.00005   0.00000   1.82648
   A16        1.91241  -0.00001   0.00004  -0.00007  -0.00003   1.91238
   A17        2.23241   0.00000   0.00005  -0.00002   0.00003   2.23244
   A18        2.13819   0.00002  -0.00008   0.00009   0.00001   2.13820
   A19        1.91431   0.00000   0.00005  -0.00004   0.00001   1.91432
   A20        2.18633   0.00000  -0.00012   0.00004  -0.00008   2.18625
   A21        2.18252   0.00000   0.00007   0.00000   0.00007   2.18259
   A22        1.90360   0.00000  -0.00002  -0.00001  -0.00002   1.90358
   A23        2.17071   0.00001   0.00018  -0.00003   0.00015   2.17087
   A24        2.20887  -0.00001  -0.00016   0.00004  -0.00013   2.20874
   A25        1.86796   0.00002  -0.00002   0.00006   0.00004   1.86800
   A26        1.98924  -0.00004   0.00002  -0.00014  -0.00013   1.98911
   A27        2.41863   0.00003  -0.00002   0.00005   0.00003   2.41866
   A28        1.94561  -0.00001  -0.00006   0.00004  -0.00002   1.94559
   A29        1.91484   0.00001   0.00005  -0.00003   0.00001   1.91486
   A30        1.94544   0.00002   0.00004  -0.00001   0.00003   1.94547
   A31        1.87474   0.00000  -0.00006   0.00006   0.00001   1.87475
   A32        1.90400   0.00000   0.00003   0.00002   0.00005   1.90405
   A33        1.87658  -0.00003  -0.00001  -0.00008  -0.00008   1.87649
   A34        1.95238   0.00004   0.00007   0.00002   0.00009   1.95246
   A35        1.91210   0.00000  -0.00002  -0.00005  -0.00006   1.91204
   A36        1.91139  -0.00002   0.00002  -0.00001   0.00001   1.91140
   A37        1.91497  -0.00002  -0.00011   0.00000  -0.00011   1.91486
   A38        1.91273  -0.00001   0.00003   0.00003   0.00006   1.91279
   A39        1.85787   0.00001   0.00002   0.00000   0.00002   1.85789
   A40        2.26482  -0.00004   0.00008  -0.00008   0.00000   2.26481
   A41        2.19170   0.00004  -0.00006   0.00010   0.00004   2.19174
   A42        1.82665   0.00000  -0.00001  -0.00003  -0.00004   1.82661
   A43        1.91160  -0.00001   0.00001   0.00002   0.00003   1.91164
   A44        2.23256   0.00000  -0.00009  -0.00001  -0.00009   2.23247
   A45        2.13891   0.00002   0.00007  -0.00001   0.00006   2.13897
   A46        1.91451   0.00000  -0.00003   0.00003   0.00000   1.91452
   A47        2.18645   0.00000  -0.00008   0.00002  -0.00006   2.18639
   A48        2.18217  -0.00001   0.00011  -0.00005   0.00006   2.18223
   A49        1.90212  -0.00001   0.00002  -0.00001   0.00002   1.90214
   A50        2.17362   0.00001   0.00004   0.00003   0.00007   2.17369
   A51        2.20744  -0.00001  -0.00006  -0.00003  -0.00009   2.20735
   A52        1.86987   0.00002   0.00001  -0.00002  -0.00001   1.86985
   A53        1.98787  -0.00003   0.00006  -0.00009  -0.00003   1.98784
   A54        2.41961   0.00002  -0.00011   0.00002  -0.00008   2.41952
   A55        1.94661   0.00000  -0.00005   0.00002  -0.00003   1.94658
   A56        1.94784   0.00000   0.00000  -0.00001  -0.00001   1.94783
   A57        1.91499   0.00000   0.00002  -0.00001   0.00001   1.91500
   A58        1.89702   0.00000   0.00002  -0.00001   0.00001   1.89703
   A59        1.87967   0.00000   0.00003   0.00001   0.00003   1.87970
   A60        1.87506   0.00000  -0.00002   0.00000  -0.00002   1.87505
   A61        1.98765   0.00002  -0.00012   0.00004  -0.00008   1.98757
   A62        1.90645  -0.00001   0.00000  -0.00003  -0.00003   1.90642
   A63        1.90691   0.00000   0.00003   0.00003   0.00006   1.90697
   A64        1.90149  -0.00001   0.00006  -0.00003   0.00003   1.90152
   A65        1.90092  -0.00001   0.00005  -0.00001   0.00004   1.90096
   A66        1.85583   0.00000  -0.00001  -0.00001  -0.00001   1.85582
   A67        2.32072   0.00000  -0.00016   0.00000  -0.00016   2.32055
   A68        2.13215  -0.00001   0.00015   0.00000   0.00015   2.13230
   A69        1.83031   0.00001   0.00001   0.00000   0.00001   1.83032
   A70        1.90176  -0.00002   0.00000  -0.00003  -0.00003   1.90173
   A71        2.24592   0.00001   0.00000   0.00001   0.00001   2.24593
   A72        2.13551   0.00001   0.00000   0.00002   0.00002   2.13553
   A73        1.91515   0.00001   0.00000   0.00003   0.00003   1.91517
   A74        2.18225   0.00000   0.00006  -0.00002   0.00005   2.18229
   A75        2.18576  -0.00001  -0.00006  -0.00001  -0.00007   2.18569
   A76        1.89862   0.00000   0.00000  -0.00004  -0.00004   1.89857
   A77        2.17407   0.00000  -0.00002   0.00004   0.00002   2.17409
   A78        2.21040   0.00000   0.00004   0.00000   0.00004   2.21044
   A79        1.87895   0.00000   0.00000   0.00003   0.00004   1.87899
   A80        2.24722  -0.00006  -0.00038  -0.00009  -0.00047   2.24675
   A81        2.15665   0.00005   0.00039   0.00006   0.00044   2.15709
   A82        1.98542   0.00000   0.00007  -0.00007   0.00001   1.98543
   A83        2.12274   0.00003  -0.00016  -0.00005  -0.00020   2.12254
   A84        2.12272  -0.00003   0.00002  -0.00029  -0.00027   2.12246
   A85        2.75029   0.00006  -0.00018   0.00034   0.00016   2.75045
   A86        1.66017  -0.00004   0.00027  -0.00003   0.00025   1.66042
   A87        1.52044   0.00004   0.00033   0.00026   0.00059   1.52103
   A88        1.64644   0.00001  -0.00026  -0.00019  -0.00045   1.64599
   A89        1.52289  -0.00002  -0.00005  -0.00010  -0.00015   1.52274
   A90        2.95912  -0.00003  -0.00070  -0.00001  -0.00071   2.95841
    D1       -3.14105   0.00000  -0.00033   0.00007  -0.00026  -3.14131
    D2        1.01458   0.00000  -0.00058   0.00014  -0.00044   1.01414
    D3       -1.01671   0.00000  -0.00067   0.00013  -0.00055  -1.01726
    D4        1.06707   0.00000  -0.00034   0.00010  -0.00024   1.06682
    D5       -1.06048   0.00000  -0.00060   0.00018  -0.00042  -1.06091
    D6       -3.09177   0.00000  -0.00069   0.00016  -0.00053  -3.09230
    D7       -1.06458  -0.00001  -0.00036   0.00005  -0.00030  -1.06488
    D8        3.09106   0.00000  -0.00061   0.00013  -0.00048   3.09058
    D9        1.05977   0.00000  -0.00070   0.00011  -0.00059   1.05918
   D10       -0.02067   0.00000   0.00289  -0.00069   0.00219  -0.01848
   D11        3.11320   0.00001   0.00209  -0.00057   0.00152   3.11472
   D12        2.10563   0.00001   0.00309  -0.00073   0.00236   2.10799
   D13       -1.04369   0.00001   0.00230  -0.00060   0.00170  -1.04199
   D14       -2.14485   0.00001   0.00317  -0.00069   0.00248  -2.14237
   D15        0.98901   0.00001   0.00238  -0.00056   0.00182   0.99083
   D16        3.13516   0.00001  -0.00067   0.00015  -0.00052   3.13464
   D17        0.01367   0.00000  -0.00124   0.00031  -0.00093   0.01273
   D18        0.00007   0.00001   0.00000   0.00005   0.00004   0.00012
   D19       -3.12142  -0.00001  -0.00057   0.00020  -0.00037  -3.12179
   D20       -3.13165   0.00000   0.00065  -0.00008   0.00058  -3.13107
   D21        0.01760   0.00001   0.00068   0.00015   0.00083   0.01843
   D22        0.00382   0.00000   0.00002   0.00002   0.00005   0.00386
   D23       -3.13012   0.00001   0.00005   0.00025   0.00030  -3.12982
   D24       -0.00395  -0.00001  -0.00002  -0.00010  -0.00012  -0.00407
   D25       -3.04016  -0.00001   0.00014   0.00010   0.00025  -3.03992
   D26        3.11883   0.00000   0.00052  -0.00025   0.00027   3.11910
   D27        0.08262   0.00000   0.00068  -0.00005   0.00063   0.08325
   D28       -0.00648  -0.00001  -0.00004  -0.00009  -0.00012  -0.00660
   D29        3.13577   0.00001  -0.00037   0.00025  -0.00011   3.13566
   D30        3.12748  -0.00001  -0.00006  -0.00032  -0.00038   3.12710
   D31       -0.01345   0.00000  -0.00039   0.00002  -0.00037  -0.01382
   D32        0.00631   0.00001   0.00003   0.00011   0.00015   0.00646
   D33        3.00212   0.00000  -0.00019  -0.00018  -0.00037   3.00175
   D34       -3.13596   0.00000   0.00037  -0.00023   0.00014  -3.13582
   D35       -0.14015  -0.00001   0.00015  -0.00053  -0.00038  -0.14053
   D36        0.27083   0.00002   0.00075   0.00038   0.00113   0.27196
   D37        2.27082   0.00003   0.00052   0.00019   0.00071   2.27153
   D38       -1.04947   0.00000  -0.00007   0.00023   0.00016  -1.04930
   D39       -2.71816   0.00002   0.00098   0.00068   0.00166  -2.71649
   D40       -0.71817   0.00003   0.00076   0.00049   0.00124  -0.71692
   D41        2.24473   0.00000   0.00017   0.00053   0.00070   2.24543
   D42       -1.06888   0.00001  -0.00084   0.00102   0.00017  -1.06870
   D43        1.05857   0.00000  -0.00096   0.00100   0.00004   1.05861
   D44        3.09019   0.00000  -0.00094   0.00097   0.00003   3.09022
   D45        3.13990   0.00000  -0.00076   0.00094   0.00017   3.14007
   D46       -1.01584   0.00000  -0.00088   0.00092   0.00004  -1.01580
   D47        1.01577  -0.00001  -0.00086   0.00089   0.00003   1.01580
   D48        1.06331   0.00001  -0.00081   0.00106   0.00025   1.06356
   D49       -3.09243   0.00001  -0.00092   0.00104   0.00012  -3.09231
   D50       -1.06081   0.00000  -0.00091   0.00101   0.00010  -1.06071
   D51        0.01542   0.00001   0.00198   0.00077   0.00275   0.01817
   D52       -3.11924   0.00001   0.00151   0.00093   0.00244  -3.11680
   D53       -2.11038   0.00000   0.00204   0.00082   0.00286  -2.10753
   D54        1.03814   0.00000   0.00157   0.00098   0.00255   1.04069
   D55        2.13877   0.00001   0.00207   0.00080   0.00287   2.14164
   D56       -0.99589   0.00001   0.00160   0.00096   0.00256  -0.99334
   D57       -3.13529   0.00000  -0.00030   0.00012  -0.00018  -3.13547
   D58       -0.00910   0.00000  -0.00106   0.00057  -0.00048  -0.00959
   D59        0.00048   0.00000   0.00009  -0.00002   0.00008   0.00056
   D60        3.12666   0.00001  -0.00066   0.00044  -0.00023   3.12644
   D61        3.13207   0.00000   0.00027  -0.00018   0.00009   3.13217
   D62       -0.01977   0.00000   0.00055  -0.00034   0.00022  -0.01956
   D63       -0.00401   0.00000  -0.00010  -0.00005  -0.00015  -0.00417
   D64        3.12732   0.00000   0.00018  -0.00021  -0.00003   3.12729
   D65        0.00323   0.00001  -0.00005   0.00008   0.00003   0.00325
   D66        3.05090   0.00001  -0.00033  -0.00066  -0.00098   3.04992
   D67       -3.12394   0.00000   0.00066  -0.00035   0.00031  -3.12363
   D68       -0.07627   0.00000   0.00038  -0.00108  -0.00070  -0.07697
   D69        0.00622   0.00000   0.00008   0.00010   0.00018   0.00640
   D70       -3.13716  -0.00001   0.00003  -0.00024  -0.00021  -3.13738
   D71       -3.12515   0.00001  -0.00021   0.00026   0.00005  -3.12509
   D72        0.01466  -0.00001  -0.00026  -0.00008  -0.00034   0.01432
   D73       -0.00572  -0.00001  -0.00002  -0.00011  -0.00012  -0.00584
   D74       -3.01720  -0.00001   0.00035   0.00092   0.00127  -3.01594
   D75        3.13770   0.00001   0.00004   0.00024   0.00028   3.13798
   D76        0.12622   0.00001   0.00040   0.00127   0.00167   0.12789
   D77       -0.21079  -0.00002  -0.00138  -0.00094  -0.00232  -0.21310
   D78       -2.21325  -0.00002  -0.00125  -0.00077  -0.00202  -2.21527
   D79        1.10904   0.00001  -0.00049  -0.00072  -0.00121   1.10783
   D80        2.79478  -0.00002  -0.00176  -0.00200  -0.00377   2.79101
   D81        0.79232  -0.00002  -0.00163  -0.00184  -0.00347   0.78884
   D82       -2.16858   0.00001  -0.00088  -0.00179  -0.00266  -2.17124
   D83       -1.05742   0.00000   0.00013   0.00001   0.00014  -1.05728
   D84        3.09569   0.00000   0.00013   0.00005   0.00018   3.09587
   D85        1.07226   0.00000   0.00012   0.00005   0.00017   1.07244
   D86        1.06820   0.00000   0.00012   0.00000   0.00012   1.06832
   D87       -1.06188   0.00000   0.00012   0.00004   0.00016  -1.06172
   D88       -3.08531   0.00000   0.00012   0.00004   0.00016  -3.08515
   D89       -3.13869   0.00000   0.00011  -0.00001   0.00011  -3.13858
   D90        1.01442   0.00000   0.00012   0.00003   0.00015   1.01457
   D91       -1.00901   0.00000   0.00011   0.00003   0.00014  -1.00887
   D92       -0.15081  -0.00001  -0.00041  -0.00057  -0.00099  -0.15179
   D93        2.99801   0.00000  -0.00046  -0.00028  -0.00074   2.99727
   D94        1.98200  -0.00001  -0.00045  -0.00061  -0.00106   1.98094
   D95       -1.15237   0.00000  -0.00050  -0.00031  -0.00081  -1.15318
   D96       -2.28378  -0.00001  -0.00040  -0.00064  -0.00104  -2.28482
   D97        0.86503  -0.00001  -0.00044  -0.00034  -0.00079   0.86424
   D98       -3.13403  -0.00001  -0.00023   0.00004  -0.00019  -3.13422
   D99        0.00789   0.00000  -0.00003   0.00013   0.00009   0.00799
   D100       0.00124  -0.00002  -0.00019  -0.00021  -0.00041   0.00083
   D101      -3.14002   0.00000   0.00001  -0.00013  -0.00012  -3.14015
   D102       3.13536   0.00002   0.00027  -0.00003   0.00024   3.13561
   D103      -0.01407   0.00000   0.00014  -0.00008   0.00007  -0.01400
   D104      -0.00076   0.00002   0.00024   0.00019   0.00043  -0.00033
   D105       3.13299   0.00001   0.00011   0.00014   0.00025   3.13324
   D106      -0.00129   0.00001   0.00008   0.00016   0.00024  -0.00105
   D107      -3.11413   0.00001  -0.00011   0.00006  -0.00005  -3.11418
   D108       3.13999   0.00000  -0.00010   0.00008  -0.00002   3.13998
   D109       0.02716   0.00000  -0.00030  -0.00002  -0.00031   0.02684
   D110      -0.00002  -0.00001  -0.00020  -0.00010  -0.00029  -0.00031
   D111       3.12732   0.00000   0.00043   0.00001   0.00044   3.12775
   D112      -3.13375   0.00000  -0.00007  -0.00005  -0.00012  -3.13387
   D113      -0.00642   0.00001   0.00056   0.00005   0.00061  -0.00580
   D114       0.00080   0.00000   0.00007  -0.00004   0.00003   0.00083
   D115       3.11548   0.00000   0.00024   0.00005   0.00029   3.11577
   D116      -3.12616  -0.00001  -0.00057  -0.00015  -0.00072  -3.12688
   D117      -0.01148  -0.00001  -0.00041  -0.00006  -0.00046  -0.01194
   D118      -1.61295  -0.00003   0.00178  -0.00003   0.00175  -1.61120
   D119       1.17342   0.00003   0.00159   0.00025   0.00184   1.17526
   D120       2.89080  -0.00003  -0.00073  -0.00134  -0.00207   2.88873
   D121       1.56153  -0.00002   0.00157  -0.00014   0.00143   1.56295
   D122      -1.93529   0.00003   0.00137   0.00014   0.00151  -1.93378
   D123      -0.21791  -0.00003  -0.00094  -0.00146  -0.00240  -0.22030
   D124      -0.38031   0.00002   0.00026   0.00080   0.00105  -0.37925
   D125       3.14020  -0.00004   0.00052   0.00048   0.00100   3.14120
   D126       1.41164   0.00002   0.00280   0.00209   0.00488   1.41652
   D127       3.12448   0.00002   0.00040   0.00220   0.00260   3.12708
   D128       0.36181  -0.00003   0.00066   0.00188   0.00254   0.36435
   D129      -1.36676   0.00003   0.00294   0.00348   0.00643  -1.36033
         Item               Value     Threshold  Converged?
 Maximum Force            0.000173     0.000450     YES
 RMS     Force            0.000022     0.000300     YES
 Maximum Displacement     0.007351     0.001800     NO 
 RMS     Displacement     0.001872     0.001200     NO 
 Predicted change in Energy=-5.811313D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384218   -2.648136    3.075851
      2          6           0       -2.578860   -3.725364    2.310088
      3          6           0       -1.666791   -3.120302    1.277278
      4          6           0       -1.478346   -1.797555    0.926474
      5          7           0       -0.789505   -3.836439    0.446806
      6          6           0       -0.105981   -2.967659   -0.359626
      7          7           0       -0.508509   -1.712974   -0.094157
      8          6           0       -2.046015    4.208497    2.700645
      9          6           0       -1.013866    4.857697    1.747112
     10          6           0       -0.421315    3.854189    0.795621
     11          6           0       -0.682355    2.504600    0.659370
     12          7           0        0.561303    4.125511   -0.170863
     13          6           0        0.871835    2.977228   -0.847890
     14          7           0        0.124206    1.969714   -0.365896
     15          6           0        5.226609    0.279541    2.435483
     16          6           0        5.304292   -0.347266    1.028192
     17          6           0        3.992285   -0.347101    0.287085
     18          6           0        2.692053   -0.038148    0.664751
     19          7           0        3.896890   -0.716487   -1.063669
     20          6           0        2.597748   -0.632212   -1.473812
     21          7           0        1.841323   -0.220835   -0.437140
     22          1           0       -4.032724   -3.128086    3.815142
     23          1           0       -4.027421   -2.070795    2.400074
     24          1           0       -2.721344   -1.960146    3.614816
     25          1           0       -3.272355   -4.427304    1.825315
     26          1           0       -1.985770   -4.315804    3.022933
     27          1           0       -1.954492   -0.928037    1.345433
     28          1           0       -0.682622   -4.845803    0.439161
     29          1           0        0.632765   -3.264456   -1.085536
     30          1           0       -2.888812    3.776904    2.146501
     31          1           0       -2.452504    4.967192    3.376394
     32          1           0       -1.585854    3.428039    3.319080
     33          1           0       -1.495225    5.667211    1.179945
     34          1           0       -0.212164    5.324755    2.336744
     35          1           0       -1.370133    1.903237    1.228521
     36          1           0        0.973100    5.036124   -0.348464
     37          1           0        1.600558    2.912471   -1.639152
     38          1           0        4.912241    1.329429    2.391727
     39          1           0        4.532097   -0.268684    3.084031
     40          1           0        6.212562    0.246939    2.909201
     41          1           0        5.666971   -1.382268    1.112120
     42          1           0        6.051519    0.194717    0.430400
     43          1           0        2.330222    0.291934    1.623639
     44          1           0        4.678250   -0.996426   -1.647742
     45          1           0        2.256228   -0.850666   -2.473107
     46          8           0       -1.883308    0.359611   -1.026761
     47          1           0       -2.475328   -0.385620   -1.243486
     48          1           0       -2.203372    1.223063   -1.350449
     49         28           0       -0.020443    0.076161   -0.554847
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547712   0.000000
     3  C    2.531276   1.504881   0.000000
     4  C    2.995939   2.615715   1.381388   0.000000
     5  N    3.880267   2.585721   1.404339   2.204910   0.000000
     6  C    4.759352   3.717072   2.266911   2.215080   1.368326
     7  N    4.381002   3.757188   2.281014   1.410470   2.209231
     8  C    6.996069   7.961319   7.475365   6.288290   8.448645
     9  C    7.982584   8.742716   8.018449   6.721724   8.793699
    10  C    7.500565   8.024851   7.101178   5.751231   7.707334
    11  C    6.300010   6.718188   5.743731   4.383319   6.345505
    12  N    8.484726   8.812036   7.717728   6.359798   8.099311
    13  C    8.071830   8.173424   6.938360   5.609838   7.131784
    14  N    6.743827   6.848458   5.640564   4.293101   5.933529
    15  C    9.117439   8.773844   7.772988   7.179684   7.555776
    16  C    9.218302   8.671729   7.506515   6.936704   7.046041
    17  C    8.214911   7.660623   6.379363   5.695651   5.921698
    18  C    7.038927   6.639670   5.373489   4.533899   5.157107
    19  N    8.595429   7.897525   6.497146   5.832884   5.829059
    20  C    7.781213   7.119182   5.652024   4.871749   5.042749
    21  N    6.748272   6.274313   4.863435   3.919910   4.557983
    22  H    1.094288   2.176155   3.469648   4.079162   4.729263
    23  H    1.097136   2.200915   2.816861   2.957015   4.173351
    24  H    1.096912   2.199684   2.814628   2.966254   4.157977
    25  H    2.177566   1.099391   2.141597   3.307864   2.900682
    26  H    2.177056   1.099328   2.139692   3.315749   2.880499
    27  H    2.827932   3.024142   2.212112   1.076245   3.259375
    28  H    4.368122   2.889891   2.156011   3.187862   1.015036
    29  H    5.816626   4.696513   3.300247   3.264471   2.167507
    30  H    6.510780   7.510450   7.058352   5.878136   8.078307
    31  H    7.677996   8.758624   8.392329   7.260365   9.426132
    32  H    6.341386   7.292139   6.859757   5.748300   7.852182
    33  H    8.735430   9.522182   8.789726   7.469088   9.557976
    34  H    8.612502   9.354497   8.634662   7.370168   9.371908
    35  H    5.308875   5.857641   5.032527   3.714674   5.821691
    36  H    9.474175   9.820794   8.725786   7.371176   9.080837
    37  H    8.831737   8.782077   7.454896   6.184370   7.457305
    38  H    9.226065   9.037377   8.020335   7.263925   7.935919
    39  H    8.266190   7.944390   7.058491   6.566424   6.928440
    40  H   10.025338   9.665776   8.722711   8.201295   8.471500
    41  H    9.347870   8.655573   7.538707   7.159782   6.939141
    42  H   10.203594   9.663524   8.442681   7.804749   7.940408
    43  H    6.588456   6.380359   5.266824   4.399682   5.306703
    44  H    9.489144   8.705009   7.302475   6.721018   6.507622
    45  H    8.113967   7.383828   5.882747   5.138170   5.168870
    46  O    5.303838   5.320280   4.179147   2.938110   4.579808
    47  H    4.960013   4.877755   3.806109   2.774213   4.196098
    48  H    5.997725   6.166640   5.104673   3.851516   5.552270
    49  Ni   5.649667   5.404160   4.035408   2.798322   4.111350
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344149   0.000000
     8  C    8.039042   6.725969   0.000000
     9  C    8.154679   6.842469   1.547907   0.000000
    10  C    6.926156   5.638494   2.528695   1.504487   0.000000
    11  C    5.596085   4.287884   2.988250   2.613456   1.381339
    12  N    7.126988   5.936185   3.879504   2.587640   1.404722
    13  C    6.044519   4.946864   4.756255   3.718342   2.267691
    14  N    4.942740   3.746514   4.373292   3.755058   2.279903
    15  C    6.840574   6.577292   8.270312   7.770257   6.882318
    16  C    6.169566   6.075646   8.807898   8.217518   7.105553
    17  C    4.907274   4.718909   7.939761   7.367710   6.114680
    18  C    4.178561   3.691148   6.680430   6.234953   4.986028
    19  N    4.646119   4.619575   8.587411   7.942766   6.557051
    20  C    3.742441   3.566556   7.900828   7.318279   5.864542
    21  N    3.367943   2.804608   6.676532   6.222102   4.821312
    22  H    5.733563   5.450253   7.682094   8.784247   8.420924
    23  H    4.878319   4.328044   6.591344   7.583658   7.119249
    24  H    4.863270   4.325993   6.272474   7.272330   6.858899
    25  H    4.114664   4.323287   8.766252   9.556053   8.818834
    26  H    4.097903   4.321258   8.530604   9.312649   8.611459
    27  H    3.237943   2.186187   5.313093   5.875444   5.051991
    28  H    2.120849   3.182666   9.431516   9.796855   8.711211
    29  H    1.077395   2.166203   8.795229   8.758120   7.438074
    30  H    7.714528   6.389456   1.097112   2.200692   2.814142
    31  H    9.078869   7.774860   1.094298   2.176288   3.467693
    32  H    7.525148   6.264253   1.096962   2.200494   2.811690
    33  H    8.880386   7.554077   2.178013   1.099408   2.141970
    34  H    8.720425   7.451626   2.177490   1.099333   2.140413
    35  H    5.276923   3.945739   2.817479   3.020712   2.212210
    36  H    8.076204   6.914489   4.370022   2.893322   2.156454
    37  H    6.255028   5.313183   5.814724   4.699564   3.301957
    38  H    7.156637   6.694801   7.536696   6.926973   6.113002
    39  H    6.376128   6.131440   7.966410   7.669735   6.838946
    40  H    7.806590   7.618019   9.161961   8.650480   7.841416
    41  H    6.164939   6.300874   9.657650   9.163730   8.036658
    42  H    6.967034   6.851891   9.318503   8.567192   7.444642
    43  H    4.526960   3.876709   5.970834   5.660775   4.576705
    44  H    5.332342   5.461642   9.550677   8.842849   7.450104
    45  H    3.811626   3.747899   8.418559   7.815957   6.323723
    46  O    3.830755   2.656206   5.360405   5.355659   4.203638
    47  H    3.614130   2.636514   6.070123   6.210630   5.133509
    48  H    4.789877   3.615403   5.034773   4.921420   3.834601
    49  Ni   3.051273   1.910876   5.637141   5.398981   4.032115
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205295   0.000000
    13  C    2.216014   1.368703   0.000000
    14  N    1.409899   2.208292   1.344006   0.000000
    15  C    6.559064   6.584042   6.084580   6.061264   0.000000
    16  C    6.641469   6.628681   5.849668   5.843386   1.542527
    17  C    5.488448   5.655582   4.698568   4.555881   2.555748
    18  C    4.225190   4.751253   3.833246   3.418711   3.108117
    19  N    5.857793   5.947115   4.779231   4.683556   3.873537
    20  C    5.014891   5.336733   4.049521   3.757114   4.798416
    21  N    3.872891   4.538731   3.366932   2.784254   4.467942
    22  H    7.273996   9.466150   9.114463   7.794147   9.962461
    23  H    5.929059   8.127749   7.748194   6.419681   9.547900
    24  H    5.729406   7.883043   7.563356   6.275909   8.341282
    25  H    7.491250   9.582918   8.896485   7.567026   9.734428
    26  H    7.335068   9.377831   8.737133   7.446066   8.572088
    27  H    3.724515   5.845231   5.296214   3.955578   7.363061
    28  H    7.353700   9.077662   8.079149   6.910164   8.073008
    29  H    6.168975   7.446701   6.250781   5.307830   6.786818
    30  H    2.949367   4.170731   4.873225   4.319300   8.841669
    31  H    4.071855   4.730168   5.731994   5.443257   9.045892
    32  H    2.956875   4.156495   4.858714   4.316256   7.556681
    33  H    3.306640   2.903589   4.117170   4.322461   8.705539
    34  H    3.314806   2.885226   4.102174   4.321309   7.419177
    35  H    1.076387   3.259942   3.239037   2.186238   6.900011
    36  H    3.188241   1.015054   2.121021   3.181791   6.961881
    37  H    3.265158   2.169652   1.077649   2.165545   6.056667
    38  H    5.973408   5.771967   5.434634   5.562349   1.096816
    39  H    6.384402   6.757994   6.276421   6.028426   1.097047
    40  H    7.595964   7.514442   7.077682   7.124766   1.094338
    41  H    7.458328   7.619023   6.770537   6.643986   2.169519
    42  H    7.122714   6.779021   6.017103   6.238408   2.169799
    43  H    3.860224   4.587551   3.930160   3.411701   3.008039
    44  H    6.805589   6.735330   5.560440   5.583944   4.312948
    45  H    5.450274   5.738940   4.382996   4.115872   5.847631
    46  O    2.980989   4.570633   3.804566   2.656932   7.908506
    47  H    3.897305   5.542739   4.761171   3.615985   8.561372
    48  H    2.827578   4.178404   3.575830   2.635233   8.392147
    49  Ni   2.794595   4.108906   3.049299   1.908447   6.042764
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506851   0.000000
    18  C    2.655454   1.388772   0.000000
    19  N    2.548134   1.403596   2.213416   0.000000
    20  C    3.696836   2.264240   2.221544   1.364950   0.000000
    21  N    3.762358   2.273122   1.404023   2.205348   1.347626
    22  H   10.133110   9.196839   8.043339   9.617556   8.841130
    23  H    9.588194   8.470627   7.231481   8.753648   7.808288
    24  H    8.585035   7.664759   6.457695   8.199752   7.479992
    25  H    9.531054   8.472851   7.495716   8.574058   7.729493
    26  H    8.536585   7.679362   6.763238   8.016301   7.402580
    27  H    7.288887   6.068092   4.779708   6.331445   5.362699
    28  H    7.511786   6.489700   5.878168   6.346785   5.672269
    29  H    5.899238   4.656332   4.208710   4.140910   3.307661
    30  H    9.240473   8.234946   6.920712   8.748800   7.915132
    31  H    9.691511   8.906225   7.672868   9.609014   8.965649
    32  H    8.183838   7.386495   6.112315   8.151445   7.547183
    33  H    9.079118   8.190355   7.095762   8.652184   7.967282
    34  H    8.019689   7.351765   6.323825   8.058767   7.609297
    35  H    7.046477   5.891167   4.537418   6.313368   5.429105
    36  H    7.045231   6.204717   5.452489   6.492502   6.002993
    37  H    5.608765   4.478342   3.899420   4.332857   3.685987
    38  H    2.196414   2.843692   3.127611   4.142036   4.913991
    39  H    2.197483   2.849641   3.048249   4.219885   4.964654
    40  H    2.171688   3.486833   4.184832   4.698321   5.748965
    41  H    1.099913   2.134672   3.294986   2.882795   4.082862
    42  H    1.099749   2.134139   3.375671   2.775781   4.029686
    43  H    3.099713   2.226476   1.076727   3.270012   3.243427
    44  H    2.823821   2.153074   3.195450   1.014905   2.119291
    45  H    4.669390   3.299414   3.270518   2.167093   1.078401
    46  O    7.508934   6.062032   4.894216   5.879628   4.611228
    47  H    8.104596   6.646364   5.519414   6.383335   5.084285
    48  H    8.030496   6.597961   5.442138   6.407596   5.148593
    49  Ni   5.571185   4.121892   2.976260   4.028981   2.863776
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.812711   0.000000
    23  H    6.776008   1.766441   0.000000
    24  H    6.345194   1.767465   1.787087   0.000000
    25  H    6.997342   2.495103   2.540395   3.097224   0.000000
    26  H    6.586920   2.495654   3.097799   2.537818   1.761256
    27  H    4.252754   3.906243   2.591369   2.608335   3.769870
    28  H    5.341211   5.056776   4.767969   4.750599   2.967032
    29  H    3.338362   6.767720   5.940676   5.919847   5.007518
    30  H    6.710537   7.195262   5.962911   5.924335   8.219447
    31  H    7.739226   8.259729   7.277831   6.936651   9.556911
    32  H    6.258515   7.015414   6.086295   5.514466   8.172028
    33  H    6.958204   9.525777   8.232707   8.099910  10.270050
    34  H    6.531831   9.393235   8.321919   7.810200  10.233718
    35  H    4.195183   6.252537   4.922057   4.737711   6.637045
    36  H    5.328911  10.442616   9.114163   8.848972  10.597438
    37  H    3.364581   9.898057   8.533605   8.368119   9.466790
    38  H    4.453801  10.094947   9.564473   8.401719  10.022396
    39  H    4.431839   9.059077   8.773867   7.466939   8.932411
    40  H    5.524902  10.824852  10.511344   9.229507  10.629535
    41  H    4.287740  10.219506   9.803781   8.772756   9.470609
    42  H    4.318687  11.144032  10.516519   9.578469  10.499690
    43  H    2.179167   7.548928   6.826783   5.878348   7.328080
    44  H    3.180449  10.500865   9.660631   9.131116   9.329801
    45  H    2.171173   9.180395   8.044927   7.941661   7.863460
    46  O    3.815422   6.342559   4.716703   5.256217   5.742678
    47  H    4.394409   5.961235   4.303990   5.112999   5.136925
    48  H    4.390732   6.997311   5.314421   5.920724   6.569235
    49  Ni   1.888978   6.742582   5.421885   5.369125   6.043286
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.780469   0.000000
    28  H    2.941933   4.217567   0.000000
    29  H    4.984132   4.249984   2.560391   0.000000
    30  H    8.189966   4.863243   9.062746   8.510483   0.000000
    31  H    9.301440   6.255121  10.394935   9.858384   1.766292
    32  H    7.759815   4.796517   8.807168   8.313387   1.787274
    33  H   10.163554   6.613290  10.570362   9.457031   2.539601
    34  H    9.826337   6.566263  10.356756   9.284420   3.097818
    35  H    6.501953   2.893312   6.829736   6.005956   2.580640
    36  H   10.372067   6.856479  10.050584   8.340188   4.767059
    37  H    9.319052   6.024585   8.350036   6.276746   5.935727
    38  H    8.935862   7.303623   8.558533   7.176981   8.179652
    39  H    7.672386   6.747837   7.425541   6.447072   8.503860
    40  H    9.383187   8.398019   8.920801   7.708564   9.791700
    41  H    8.415538   7.638551   7.264040   5.806510  10.044322
    42  H    9.574133   8.135974   8.411633   6.605061   9.782974
    43  H    6.466611   4.463688   6.072607   4.782144   6.297358
    44  H    8.788779   7.277159   6.921837   4.671829   9.718096
    45  H    7.759393   5.684839   5.751458   3.222944   8.320254
    46  O    6.186277   2.700076   5.539577   4.412249   4.770589
    47  H    5.821369   2.695920   5.092968   4.239445   5.384198
    48  H    7.060656   3.457882   6.507420   5.315231   4.384130
    49  Ni   5.996030   2.891370   5.064806   3.445002   5.405582
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.767303   0.000000
    33  H    2.496157   3.098064   0.000000
    34  H    2.495565   2.539594   1.761166   0.000000
    35  H    3.895216   2.596535   3.766366   3.778338   0.000000
    36  H    5.061036   4.752375   2.971016   2.949323   4.218128
    37  H    6.767931   5.916341   5.011963   4.991275   4.250542
    38  H    8.272990   6.891255   7.832011   6.498091   6.414868
    39  H    8.734101   7.151946   8.671159   7.372449   6.557170
    40  H    9.878382   8.432241   9.580170   8.209082   7.941365
    41  H   10.553124   8.978484  10.049716   9.002671   7.767169
    42  H   10.186942   8.782272   9.352184   8.317762   7.657477
    43  H    6.914091   5.295784   6.612452   5.683444   4.055249
    44  H   10.566662   9.136970   9.513762   8.930264   7.298210
    45  H    9.499278   8.162006   8.360676   8.207524   5.868264
    46  O    6.398559   5.328232   5.761144   6.225635   2.780724
    47  H    7.070814   6.012667   6.593208   7.109736   3.545581
    48  H    6.035198   5.200745   5.162831   5.863802   2.794281
    49  Ni   6.729915   5.356576   6.036913   5.995481   2.887952
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563100   0.000000
    38  H    6.063421   5.451720   0.000000
    39  H    7.251859   6.404851   1.782627   0.000000
    40  H    7.810291   7.004510   1.769293   1.766464   0.000000
    41  H    8.084644   6.523035   3.091974   2.533069   2.486259
    42  H    7.059475   5.610729   2.536203   3.092756   2.484576
    43  H    5.313973   4.247991   2.886724   2.700979   4.089897
    44  H    7.197772   4.975112   4.667083   4.789640   4.966468
    45  H    6.388648   3.909806   5.955991   6.033247   6.769532
    46  O    5.521678   4.362274   7.668513   7.645311   9.002644
    47  H    6.487529   5.258023   8.410253   8.236813   9.650098
    48  H    5.062942   4.172209   8.040345   8.201003   9.482899
    49  Ni   5.062702   3.442094   5.880846   5.838319   7.132962
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760539   0.000000
    43  H    3.768088   3.909132   0.000000
    44  H    2.956904   2.761044   4.227889   0.000000
    45  H    4.976909   4.891566   4.253744   2.562941   0.000000
    46  O    8.038387   8.069200   4.978257   6.728930   4.548895
    47  H    8.534590   8.708950   5.636737   7.190980   4.910790
    48  H    8.648369   8.507181   5.501425   7.236797   5.044674
    49  Ni   6.103480   6.152519   3.212163   4.941921   3.118006
                   46         47         48         49
    46  O    0.000000
    47  H    0.976129   0.000000
    48  H    0.976096   1.635011   0.000000
    49  Ni   1.942501   2.591125   2.591050   0.000000
 Stoichiometry    C15H26N6NiO(2+)
 Framework group  C1[X(C15H26N6NiO)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.608591    1.981368    1.889235
      2          6           0       -5.004712    0.608948    1.293448
      3          6           0       -3.907114    0.023102    0.446849
      4          6           0       -2.662771    0.533024    0.130903
      5          7           0       -3.955604   -1.222013   -0.200844
      6          6           0       -2.781676   -1.439827   -0.869248
      7          7           0       -1.971722   -0.382151   -0.690274
      8          6           0        1.893963    4.557907    1.736858
      9          6           0        3.085189    3.909972    0.990415
     10          6           0        2.654951    2.723184    0.171933
     11          6           0        1.396913    2.180522   -0.004009
     12          7           0        3.504097    1.907946   -0.594606
     13          6           0        2.774348    0.918200   -1.195620
     14          7           0        1.481537    1.061282   -0.857213
     15          6           0        2.526328   -3.611433    2.859380
     16          6           0        2.180456   -4.242002    1.494776
     17          6           0        1.549637   -3.280632    0.520899
     18          6           0        1.074339   -1.981795    0.646600
     19          7           0        1.321209   -3.619396   -0.821912
     20          6           0        0.735360   -2.569861   -1.468708
     21          7           0        0.572965   -1.557388   -0.594280
     22          1           0       -5.431192    2.371598    2.496289
     23          1           0       -4.403285    2.717418    1.101969
     24          1           0       -3.729172    1.897043    2.539409
     25          1           0       -5.917560    0.719531    0.690836
     26          1           0       -5.251507   -0.087076    2.107798
     27          1           0       -2.230238    1.465850    0.448792
     28          1           0       -4.743718   -1.861438   -0.183218
     29          1           0       -2.563166   -2.325617   -1.442319
     30          1           0        1.134488    4.927649    1.036755
     31          1           0        2.245774    5.414039    2.320599
     32          1           0        1.425836    3.852603    2.434518
     33          1           0        3.561280    4.656755    0.338994
     34          1           0        3.848878    3.599055    1.717494
     35          1           0        0.468146    2.509688    0.429174
     36          1           0        4.505738    2.037072   -0.696475
     37          1           0        3.188415    0.156706   -1.835934
     38          1           0        3.242183   -2.787380    2.752172
     39          1           0        1.630715   -3.235066    3.369022
     40          1           0        2.981308   -4.364894    3.509661
     41          1           0        1.499052   -5.091278    1.650424
     42          1           0        3.094132   -4.657042    1.044902
     43          1           0        1.063027   -1.350811    1.518995
     44          1           0        1.562802   -4.508395   -1.247759
     45          1           0        0.467023   -2.567616   -2.513189
     46          8           0       -0.880070    1.730041   -1.874494
     47          1           0       -1.801065    1.776359   -2.194573
     48          1           0       -0.296127    2.412404   -2.256795
     49         28           0       -0.164939    0.117875   -1.060356
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2046166      0.1805276      0.1213663
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       91 beta electrons
       nuclear repulsion energy      2236.2108864643 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13279 LenP2D=   52544.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.43D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Ni_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000046    0.000086   -0.000404 Ang=   0.05 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1159.76613873     A.U. after   10 cycles
            NFock= 10  Conv=0.65D-08     -V/T= 2.0636
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13279 LenP2D=   52544.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000000936    0.000013392    0.000005584
      3        6           0.000014832   -0.000012073   -0.000001502
      4        6          -0.000030487    0.000030157    0.000000315
      5        7          -0.000001964   -0.000015675    0.000021362
      6        6           0.000008341    0.000080338    0.000046776
      7        7           0.000101124   -0.000091033   -0.000096026
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000042524   -0.000002331    0.000036338
     10        6           0.000033800    0.000034337   -0.000077408
     11        6          -0.000013541   -0.000033391    0.000034103
     12        7          -0.000016486   -0.000004291    0.000039382
     13        6           0.000013650   -0.000008775    0.000005892
     14        7           0.000049375    0.000036506   -0.000032326
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000005600    0.000005203    0.000010192
     17        6          -0.000021479   -0.000002122   -0.000003507
     18        6           0.000008604    0.000009703    0.000029159
     19        7          -0.000002025    0.000007197   -0.000011392
     20        6           0.000023965   -0.000012383    0.000020214
     21        7           0.000018954    0.000091057   -0.000068696
     22        1           0.000001217    0.000002655    0.000002692
     23        1          -0.000003637   -0.000000578   -0.000000769
     24        1          -0.000000776   -0.000006647    0.000005690
     25        1           0.000003569    0.000001549   -0.000005603
     26        1          -0.000007787    0.000000181    0.000000937
     27        1           0.000000236   -0.000009348    0.000006571
     28        1          -0.000004990    0.000005926   -0.000008035
     29        1          -0.000014601   -0.000004439   -0.000012155
     30        1           0.000021980    0.000006571    0.000014902
     31        1           0.000001434   -0.000003360    0.000012042
     32        1          -0.000013470    0.000011783    0.000004242
     33        1           0.000018948   -0.000018723    0.000007655
     34        1          -0.000011171   -0.000011322   -0.000010685
     35        1          -0.000008576    0.000007371   -0.000012781
     36        1           0.000002183   -0.000004838   -0.000011047
     37        1          -0.000009738    0.000000857   -0.000008402
     38        1          -0.000000625    0.000001708    0.000002654
     39        1          -0.000001601   -0.000000928   -0.000000404
     40        1          -0.000000333   -0.000000153   -0.000001565
     41        1          -0.000000762   -0.000002589    0.000001915
     42        1          -0.000002347   -0.000003804   -0.000001924
     43        1          -0.000002031    0.000005564   -0.000002932
     44        1           0.000000813    0.000002729    0.000000883
     45        1          -0.000003876    0.000000348    0.000003825
     46        8          -0.000096002    0.000165072   -0.000048152
     47        1          -0.000007236    0.000026084   -0.000002919
     48        1           0.000037400   -0.000059003    0.000027433
     49       28          -0.000067372   -0.000233272    0.000122722
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000233272 RMS     0.000036879

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000088165 RMS     0.000013872
 Search for a local minimum.
 Step number  27 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   17   18   19   20   21
                                                     22   23   24   25   26
                                                     27
 DE= -1.07D-06 DEPred=-5.81D-07 R= 1.83D+00
 TightC=F SS=  1.41D+00  RLast= 1.56D-02 DXNew= 5.0454D+00 4.6755D-02
 Trust test= 1.83D+00 RLast= 1.56D-02 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  0
     Eigenvalues ---    0.00141   0.00182   0.00230   0.00241   0.00262
     Eigenvalues ---    0.00335   0.00440   0.00733   0.00921   0.01065
     Eigenvalues ---    0.01334   0.01407   0.01444   0.01522   0.01559
     Eigenvalues ---    0.01687   0.01817   0.01854   0.01879   0.01938
     Eigenvalues ---    0.01967   0.02021   0.02073   0.02092   0.02240
     Eigenvalues ---    0.02281   0.02301   0.02477   0.03377   0.03785
     Eigenvalues ---    0.03964   0.04086   0.04179   0.04362   0.04577
     Eigenvalues ---    0.04692   0.05273   0.05304   0.05314   0.05376
     Eigenvalues ---    0.05384   0.05457   0.05574   0.05597   0.05632
     Eigenvalues ---    0.05815   0.08457   0.09303   0.09373   0.09601
     Eigenvalues ---    0.10779   0.11257   0.12070   0.12625   0.13008
     Eigenvalues ---    0.13102   0.13545   0.14368   0.15811   0.15936
     Eigenvalues ---    0.15989   0.15998   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16001   0.16002   0.16003   0.16010   0.16011
     Eigenvalues ---    0.16021   0.16031   0.16070   0.16086   0.16129
     Eigenvalues ---    0.16174   0.16328   0.16687   0.21369   0.22145
     Eigenvalues ---    0.22458   0.22819   0.22864   0.23295   0.23394
     Eigenvalues ---    0.23730   0.24203   0.24828   0.25141   0.25237
     Eigenvalues ---    0.25830   0.27482   0.27945   0.28036   0.31727
     Eigenvalues ---    0.32167   0.32221   0.33706   0.33718   0.33751
     Eigenvalues ---    0.33841   0.33863   0.34013   0.34021   0.34031
     Eigenvalues ---    0.34067   0.34113   0.34173   0.34238   0.34266
     Eigenvalues ---    0.34407   0.35408   0.35939   0.36190   0.36199
     Eigenvalues ---    0.36331   0.36362   0.36468   0.39016   0.39533
     Eigenvalues ---    0.40335   0.42655   0.42872   0.43304   0.45303
     Eigenvalues ---    0.45423   0.45573   0.45587   0.45679   0.45962
     Eigenvalues ---    0.49560   0.49898   0.51034   0.53002   0.54418
     Eigenvalues ---    0.54460   0.54824   0.563171000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    27   26   25   24   23
 RFO step:  Lambda=-1.33413473D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.65887   -0.61069   -0.26667    0.21038    0.00810
 Iteration  1 RMS(Cart)=  0.00110950 RMS(Int)=  0.00000105
 Iteration  2 RMS(Cart)=  0.00000111 RMS(Int)=  0.00000023
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000023
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39524   0.00000   0.00000   0.00000   0.00000  -6.39524
    Y1       -5.00425   0.00000   0.00000   0.00000   0.00000  -5.00425
    Z1        5.81252   0.00000   0.00000   0.00000   0.00000   5.81252
    X8       -3.86641  -0.00001   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95291   0.00000   0.00000   0.00000   0.00000   7.95291
    Z8        5.10348   0.00004   0.00000   0.00000   0.00000   5.10348
   X15        9.87686  -0.00001   0.00000   0.00000   0.00000   9.87686
   Y15        0.52826   0.00000   0.00000   0.00000   0.00000   0.52826
   Z15        4.60240   0.00001   0.00000   0.00000   0.00000   4.60240
    R1        2.92475   0.00000   0.00001   0.00002   0.00003   2.92478
    R2        2.06790   0.00000   0.00000   0.00000   0.00000   2.06790
    R3        2.07329   0.00000  -0.00002   0.00001  -0.00001   2.07328
    R4        2.07286   0.00000  -0.00002   0.00000  -0.00002   2.07285
    R5        2.84381   0.00001  -0.00001   0.00002   0.00001   2.84383
    R6        2.07755   0.00000  -0.00004   0.00001  -0.00002   2.07752
    R7        2.07743   0.00000  -0.00001   0.00000  -0.00001   2.07742
    R8        2.61045   0.00000  -0.00003   0.00001  -0.00002   2.61042
    R9        2.65382  -0.00001   0.00002  -0.00002   0.00000   2.65381
   R10        2.66540   0.00003   0.00000   0.00005   0.00004   2.66544
   R11        2.03381  -0.00001  -0.00002   0.00000  -0.00002   2.03379
   R12        2.58576   0.00002  -0.00004   0.00003   0.00000   2.58576
   R13        1.91814  -0.00001  -0.00001   0.00000  -0.00002   1.91812
   R14        2.54007  -0.00007  -0.00004  -0.00006  -0.00010   2.53998
   R15        2.03598   0.00000  -0.00002   0.00001  -0.00001   2.03597
   R16        3.61103  -0.00002  -0.00029  -0.00009  -0.00038   3.61065
   R17        2.92512  -0.00002  -0.00010   0.00004  -0.00007   2.92505
   R18        2.07324  -0.00003  -0.00014   0.00003  -0.00011   2.07313
   R19        2.06792   0.00000   0.00000   0.00001   0.00001   2.06793
   R20        2.07296  -0.00001  -0.00012   0.00004  -0.00007   2.07288
   R21        2.84307   0.00001   0.00001   0.00000   0.00001   2.84308
   R22        2.07758  -0.00003  -0.00014   0.00004  -0.00010   2.07748
   R23        2.07744  -0.00002  -0.00015   0.00004  -0.00010   2.07734
   R24        2.61035   0.00000  -0.00002   0.00001  -0.00001   2.61034
   R25        2.65454  -0.00002   0.00004  -0.00003   0.00000   2.65454
   R26        2.66432  -0.00001  -0.00003   0.00002  -0.00001   2.66431
   R27        2.03408  -0.00001  -0.00002   0.00000  -0.00002   2.03405
   R28        2.58647   0.00000  -0.00005   0.00001  -0.00004   2.58644
   R29        1.91817   0.00000  -0.00001   0.00000   0.00000   1.91817
   R30        2.53980  -0.00001  -0.00001   0.00001   0.00000   2.53981
   R31        2.03646   0.00000  -0.00002   0.00001  -0.00001   2.03645
   R32        3.60644   0.00001  -0.00011   0.00011   0.00000   3.60645
   R33        2.91495   0.00000   0.00001  -0.00001  -0.00001   2.91495
   R34        2.07268   0.00000   0.00000   0.00000   0.00000   2.07268
   R35        2.07312   0.00000   0.00000   0.00000   0.00000   2.07312
   R36        2.06800   0.00000   0.00000   0.00000   0.00000   2.06800
   R37        2.84754   0.00001   0.00001   0.00000   0.00002   2.84755
   R38        2.07853   0.00000   0.00000   0.00001   0.00000   2.07854
   R39        2.07823   0.00000  -0.00001   0.00000  -0.00001   2.07822
   R40        2.62440   0.00000  -0.00001   0.00000   0.00000   2.62440
   R41        2.65241   0.00000  -0.00002   0.00000  -0.00001   2.65240
   R42        2.65322   0.00002   0.00004   0.00001   0.00005   2.65327
   R43        2.03472   0.00000  -0.00001   0.00000   0.00000   2.03472
   R44        2.57938  -0.00001   0.00001  -0.00001   0.00001   2.57939
   R45        1.91789   0.00000   0.00000   0.00000   0.00000   1.91789
   R46        2.54664  -0.00001  -0.00001  -0.00001  -0.00002   2.54662
   R47        2.03788   0.00000   0.00000   0.00000   0.00000   2.03788
   R48        3.56965   0.00002   0.00000   0.00002   0.00002   3.56967
   R49        1.84462  -0.00001  -0.00004   0.00003  -0.00001   1.84461
   R50        1.84455  -0.00007  -0.00008  -0.00001  -0.00009   1.84446
   R51        3.67080   0.00009   0.00082   0.00022   0.00104   3.67183
    A1        1.91492   0.00000  -0.00002   0.00002   0.00000   1.91492
    A2        1.94611   0.00000   0.00001   0.00003   0.00004   1.94615
    A3        1.94464   0.00000  -0.00003   0.00000  -0.00004   1.94460
    A4        1.87496   0.00000  -0.00001  -0.00002  -0.00003   1.87493
    A5        1.87682   0.00000   0.00000  -0.00003  -0.00003   1.87679
    A6        1.90379   0.00000   0.00005   0.00000   0.00005   1.90384
    A7        1.95529   0.00002  -0.00006   0.00007   0.00001   1.95531
    A8        1.91168   0.00000   0.00008  -0.00003   0.00004   1.91172
    A9        1.91105  -0.00001  -0.00008   0.00002  -0.00007   1.91098
   A10        1.91389  -0.00001   0.00006  -0.00006   0.00001   1.91389
   A11        1.91133   0.00000  -0.00005   0.00004  -0.00001   1.91132
   A12        1.85805   0.00000   0.00006  -0.00004   0.00002   1.85807
   A13        2.26785   0.00000  -0.00001   0.00001  -0.00001   2.26785
   A14        2.18883   0.00000   0.00001   0.00002   0.00003   2.18886
   A15        1.82648  -0.00001   0.00001  -0.00003  -0.00002   1.82645
   A16        1.91238  -0.00001  -0.00002   0.00002   0.00000   1.91239
   A17        2.23244  -0.00001   0.00000  -0.00003  -0.00003   2.23240
   A18        2.13820   0.00001   0.00002   0.00000   0.00003   2.13822
   A19        1.91432   0.00000  -0.00001   0.00001   0.00000   1.91432
   A20        2.18625   0.00000  -0.00004   0.00001  -0.00003   2.18622
   A21        2.18259   0.00000   0.00005  -0.00003   0.00002   2.18261
   A22        1.90358   0.00001   0.00000   0.00002   0.00002   1.90359
   A23        2.17087  -0.00001   0.00008  -0.00004   0.00004   2.17090
   A24        2.20874   0.00000  -0.00008   0.00003  -0.00005   2.20869
   A25        1.86800   0.00001   0.00002  -0.00002  -0.00001   1.86800
   A26        1.98911  -0.00004  -0.00026   0.00000  -0.00026   1.98885
   A27        2.41866   0.00003   0.00021  -0.00003   0.00018   2.41884
   A28        1.94559   0.00000   0.00001   0.00001   0.00002   1.94561
   A29        1.91486   0.00001   0.00000   0.00003   0.00003   1.91488
   A30        1.94547   0.00001   0.00003   0.00004   0.00007   1.94554
   A31        1.87475   0.00000   0.00001  -0.00003  -0.00002   1.87473
   A32        1.90405  -0.00001   0.00004  -0.00004   0.00000   1.90405
   A33        1.87649  -0.00001  -0.00010  -0.00001  -0.00011   1.87638
   A34        1.95246   0.00002   0.00006   0.00001   0.00007   1.95253
   A35        1.91204   0.00000  -0.00002   0.00008   0.00006   1.91210
   A36        1.91140  -0.00001  -0.00001   0.00000  -0.00001   1.91139
   A37        1.91486  -0.00001  -0.00008   0.00001  -0.00007   1.91479
   A38        1.91279  -0.00001   0.00003  -0.00009  -0.00006   1.91273
   A39        1.85789   0.00000   0.00001  -0.00001   0.00000   1.85789
   A40        2.26481  -0.00004  -0.00007  -0.00008  -0.00015   2.26467
   A41        2.19174   0.00003   0.00009   0.00003   0.00012   2.19186
   A42        1.82661   0.00001  -0.00002   0.00005   0.00003   1.82664
   A43        1.91164  -0.00002   0.00002  -0.00006  -0.00003   1.91160
   A44        2.23247   0.00001  -0.00007   0.00005  -0.00002   2.23245
   A45        2.13897   0.00001   0.00004   0.00001   0.00006   2.13902
   A46        1.91452   0.00000   0.00000  -0.00001  -0.00001   1.91451
   A47        2.18639   0.00001  -0.00002   0.00006   0.00003   2.18642
   A48        2.18223  -0.00001   0.00003  -0.00005  -0.00002   2.18221
   A49        1.90214  -0.00001   0.00001  -0.00002  -0.00001   1.90213
   A50        2.17369   0.00000   0.00005  -0.00001   0.00004   2.17373
   A51        2.20735   0.00000  -0.00007   0.00003  -0.00004   2.20732
   A52        1.86985   0.00001  -0.00001   0.00003   0.00002   1.86988
   A53        1.98784  -0.00002  -0.00002  -0.00009  -0.00011   1.98772
   A54        2.41952   0.00001  -0.00001   0.00004   0.00003   2.41956
   A55        1.94658   0.00000  -0.00001   0.00002   0.00001   1.94659
   A56        1.94783   0.00000  -0.00001   0.00000  -0.00001   1.94782
   A57        1.91500   0.00000   0.00000  -0.00001   0.00000   1.91500
   A58        1.89703   0.00000   0.00001  -0.00001   0.00000   1.89703
   A59        1.87970   0.00000   0.00002   0.00000   0.00001   1.87972
   A60        1.87505   0.00000  -0.00001   0.00000   0.00000   1.87504
   A61        1.98757   0.00002  -0.00003   0.00002  -0.00001   1.98756
   A62        1.90642   0.00000  -0.00002   0.00000  -0.00002   1.90640
   A63        1.90697   0.00000   0.00004   0.00000   0.00004   1.90701
   A64        1.90152  -0.00001   0.00002  -0.00002   0.00000   1.90152
   A65        1.90096  -0.00001   0.00001   0.00000   0.00001   1.90097
   A66        1.85582   0.00000  -0.00001   0.00000  -0.00001   1.85580
   A67        2.32055   0.00001  -0.00010   0.00003  -0.00007   2.32048
   A68        2.13230  -0.00002   0.00009  -0.00004   0.00005   2.13234
   A69        1.83032   0.00000   0.00001   0.00001   0.00002   1.83034
   A70        1.90173  -0.00001  -0.00002   0.00000  -0.00003   1.90170
   A71        2.24593   0.00001   0.00002   0.00001   0.00004   2.24597
   A72        2.13553   0.00000   0.00000  -0.00001  -0.00001   2.13552
   A73        1.91517   0.00000   0.00002  -0.00003  -0.00001   1.91517
   A74        2.18229   0.00000   0.00003   0.00000   0.00002   2.18232
   A75        2.18569   0.00000  -0.00005   0.00003  -0.00002   2.18567
   A76        1.89857   0.00001  -0.00002   0.00003   0.00001   1.89858
   A77        2.17409   0.00000   0.00002   0.00000   0.00002   2.17411
   A78        2.21044  -0.00001   0.00001  -0.00003  -0.00003   2.21041
   A79        1.87899   0.00000   0.00002  -0.00002   0.00000   1.87899
   A80        2.24675  -0.00003  -0.00041  -0.00009  -0.00050   2.24625
   A81        2.15709   0.00004   0.00039   0.00011   0.00050   2.15759
   A82        1.98543   0.00000   0.00004  -0.00007  -0.00003   1.98539
   A83        2.12254   0.00004   0.00012   0.00000   0.00012   2.12266
   A84        2.12246  -0.00003  -0.00023  -0.00039  -0.00062   2.12183
   A85        2.75045   0.00005   0.00031   0.00010   0.00042   2.75086
   A86        1.66042  -0.00003  -0.00001   0.00005   0.00005   1.66047
   A87        1.52103   0.00003   0.00044   0.00018   0.00062   1.52165
   A88        1.64599   0.00001  -0.00023  -0.00015  -0.00039   1.64561
   A89        1.52274  -0.00002  -0.00005  -0.00016  -0.00021   1.52252
   A90        2.95841   0.00000  -0.00053   0.00017  -0.00037   2.95805
    D1       -3.14131   0.00000  -0.00023   0.00003  -0.00020  -3.14151
    D2        1.01414   0.00000  -0.00032   0.00008  -0.00025   1.01389
    D3       -1.01726   0.00001  -0.00039   0.00014  -0.00025  -1.01750
    D4        1.06682   0.00000  -0.00021   0.00002  -0.00019   1.06664
    D5       -1.06091   0.00000  -0.00030   0.00007  -0.00023  -1.06114
    D6       -3.09230   0.00000  -0.00037   0.00013  -0.00024  -3.09254
    D7       -1.06488  -0.00001  -0.00027   0.00001  -0.00026  -1.06514
    D8        3.09058   0.00000  -0.00036   0.00005  -0.00030   3.09027
    D9        1.05918   0.00000  -0.00042   0.00012  -0.00031   1.05887
   D10       -0.01848   0.00000   0.00114  -0.00091   0.00023  -0.01825
   D11        3.11472   0.00000   0.00083  -0.00073   0.00009   3.11481
   D12        2.10799   0.00000   0.00124  -0.00094   0.00030   2.10829
   D13       -1.04199   0.00001   0.00093  -0.00077   0.00016  -1.04184
   D14       -2.14237  -0.00001   0.00132  -0.00101   0.00031  -2.14206
   D15        0.99083   0.00000   0.00101  -0.00083   0.00018   0.99100
   D16        3.13464   0.00001  -0.00021   0.00000  -0.00021   3.13442
   D17        0.01273   0.00000  -0.00052   0.00034  -0.00018   0.01255
   D18        0.00012   0.00000   0.00005  -0.00015  -0.00010   0.00002
   D19       -3.12179   0.00000  -0.00025   0.00019  -0.00007  -3.12185
   D20       -3.13107  -0.00001   0.00032  -0.00009   0.00023  -3.13084
   D21        0.01843   0.00000   0.00054  -0.00004   0.00050   0.01893
   D22        0.00386   0.00000   0.00007   0.00005   0.00012   0.00399
   D23       -3.12982   0.00001   0.00029   0.00010   0.00039  -3.12943
   D24       -0.00407   0.00000  -0.00016   0.00020   0.00004  -0.00403
   D25       -3.03992  -0.00001   0.00010   0.00054   0.00063  -3.03928
   D26        3.11910   0.00000   0.00012  -0.00012   0.00001   3.11911
   D27        0.08325   0.00000   0.00038   0.00022   0.00060   0.08386
   D28       -0.00660   0.00000  -0.00018   0.00008  -0.00010  -0.00671
   D29        3.13566   0.00001  -0.00004   0.00017   0.00013   3.13579
   D30        3.12710  -0.00001  -0.00039   0.00002  -0.00037   3.12673
   D31       -0.01382   0.00000  -0.00025   0.00011  -0.00014  -0.01396
   D32        0.00646   0.00000   0.00021  -0.00017   0.00004   0.00650
   D33        3.00175   0.00000  -0.00021  -0.00063  -0.00083   3.00091
   D34       -3.13582  -0.00001   0.00006  -0.00026  -0.00020  -3.13602
   D35       -0.14053  -0.00001  -0.00035  -0.00072  -0.00107  -0.14161
   D36        0.27196   0.00001   0.00078   0.00059   0.00136   0.27332
   D37        2.27153   0.00001   0.00046   0.00042   0.00088   2.27241
   D38       -1.04930   0.00001   0.00002   0.00064   0.00066  -1.04864
   D39       -2.71649   0.00001   0.00119   0.00107   0.00226  -2.71423
   D40       -0.71692   0.00001   0.00088   0.00090   0.00178  -0.71514
   D41        2.24543   0.00001   0.00043   0.00113   0.00156   2.24699
   D42       -1.06870   0.00000   0.00021  -0.00047  -0.00027  -1.06897
   D43        1.05861   0.00000   0.00014  -0.00040  -0.00026   1.05835
   D44        3.09022   0.00000   0.00014  -0.00037  -0.00023   3.08998
   D45        3.14007   0.00000   0.00019  -0.00046  -0.00027   3.13979
   D46       -1.01580   0.00000   0.00012  -0.00039  -0.00027  -1.01607
   D47        1.01580   0.00000   0.00012  -0.00036  -0.00024   1.01556
   D48        1.06356   0.00000   0.00029  -0.00049  -0.00020   1.06336
   D49       -3.09231   0.00000   0.00022  -0.00042  -0.00020  -3.09251
   D50       -1.06071   0.00000   0.00022  -0.00038  -0.00017  -1.06087
   D51        0.01817   0.00000   0.00144  -0.00064   0.00080   0.01898
   D52       -3.11680   0.00001   0.00131  -0.00033   0.00098  -3.11582
   D53       -2.10753  -0.00001   0.00147  -0.00075   0.00072  -2.10680
   D54        1.04069   0.00000   0.00134  -0.00044   0.00090   1.04159
   D55        2.14164   0.00000   0.00149  -0.00069   0.00080   2.14244
   D56       -0.99334   0.00000   0.00136  -0.00039   0.00097  -0.99236
   D57       -3.13547   0.00000  -0.00004   0.00021   0.00016  -3.13531
   D58       -0.00959   0.00001  -0.00031   0.00044   0.00013  -0.00946
   D59        0.00056   0.00000   0.00007  -0.00005   0.00002   0.00058
   D60        3.12644   0.00001  -0.00020   0.00018  -0.00002   3.12642
   D61        3.13217   0.00000   0.00003  -0.00015  -0.00012   3.13205
   D62       -0.01956  -0.00001   0.00007  -0.00024  -0.00016  -0.01972
   D63       -0.00417   0.00000  -0.00008   0.00010   0.00002  -0.00415
   D64        3.12729   0.00000  -0.00003   0.00001  -0.00002   3.12727
   D65        0.00325   0.00000  -0.00003  -0.00001  -0.00005   0.00321
   D66        3.04992   0.00000  -0.00035  -0.00013  -0.00048   3.04944
   D67       -3.12363  -0.00001   0.00022  -0.00023  -0.00001  -3.12364
   D68       -0.07697   0.00000  -0.00010  -0.00035  -0.00044  -0.07741
   D69        0.00640   0.00000   0.00006  -0.00011  -0.00005   0.00634
   D70       -3.13738  -0.00001  -0.00025  -0.00005  -0.00030  -3.13768
   D71       -3.12509   0.00000   0.00001  -0.00002  -0.00001  -3.12510
   D72        0.01432   0.00000  -0.00030   0.00004  -0.00026   0.01406
   D73       -0.00584   0.00000  -0.00002   0.00008   0.00006  -0.00578
   D74       -3.01594   0.00000   0.00042   0.00025   0.00067  -3.01527
   D75        3.13798   0.00001   0.00030   0.00002   0.00032   3.13830
   D76        0.12789   0.00000   0.00074   0.00019   0.00093   0.12881
   D77       -0.21310  -0.00001  -0.00161  -0.00026  -0.00187  -0.21498
   D78       -2.21527   0.00000  -0.00134  -0.00013  -0.00147  -2.21674
   D79        1.10783   0.00000  -0.00076  -0.00025  -0.00101   1.10682
   D80        2.79101  -0.00001  -0.00207  -0.00044  -0.00251   2.78851
   D81        0.78884   0.00000  -0.00180  -0.00031  -0.00210   0.78674
   D82       -2.17124   0.00000  -0.00122  -0.00043  -0.00164  -2.17288
   D83       -1.05728   0.00000   0.00012  -0.00006   0.00006  -1.05722
   D84        3.09587   0.00000   0.00013  -0.00004   0.00009   3.09596
   D85        1.07244   0.00000   0.00014  -0.00005   0.00009   1.07253
   D86        1.06832   0.00000   0.00011  -0.00005   0.00006   1.06838
   D87       -1.06172   0.00000   0.00012  -0.00004   0.00008  -1.06164
   D88       -3.08515   0.00000   0.00013  -0.00004   0.00009  -3.08507
   D89       -3.13858   0.00000   0.00010  -0.00006   0.00004  -3.13854
   D90        1.01457   0.00000   0.00011  -0.00005   0.00006   1.01463
   D91       -1.00887   0.00000   0.00012  -0.00005   0.00007  -1.00880
   D92       -0.15179   0.00000  -0.00045  -0.00010  -0.00055  -0.15235
   D93        2.99727   0.00000  -0.00048  -0.00011  -0.00059   2.99667
   D94        1.98094   0.00000  -0.00049  -0.00010  -0.00059   1.98035
   D95       -1.15318   0.00000  -0.00052  -0.00011  -0.00063  -1.15381
   D96       -2.28482   0.00000  -0.00049  -0.00011  -0.00060  -2.28542
   D97        0.86424  -0.00001  -0.00052  -0.00012  -0.00064   0.86360
   D98       -3.13422   0.00000  -0.00007   0.00014   0.00006  -3.13416
   D99        0.00799   0.00000   0.00003   0.00007   0.00010   0.00808
   D100       0.00083   0.00000  -0.00005   0.00014   0.00010   0.00093
   D101      -3.14015   0.00000   0.00005   0.00008   0.00013  -3.14002
   D102       3.13561   0.00000  -0.00002  -0.00004  -0.00006   3.13555
   D103      -0.01400   0.00000   0.00004  -0.00006  -0.00002  -0.01402
   D104      -0.00033   0.00000  -0.00004  -0.00005  -0.00009  -0.00042
   D105       3.13324   0.00000   0.00002  -0.00006  -0.00005   3.13320
   D106      -0.00105   0.00000   0.00012  -0.00019  -0.00007  -0.00112
   D107      -3.11418   0.00000  -0.00003  -0.00009  -0.00011  -3.11429
   D108       3.13998   0.00000   0.00002  -0.00013  -0.00010   3.13987
   D109       0.02684   0.00000  -0.00012  -0.00002  -0.00014   0.02670
   D110      -0.00031   0.00000   0.00011  -0.00007   0.00005  -0.00027
   D111       3.12775   0.00000   0.00041  -0.00006   0.00035   3.12810
   D112      -3.13387   0.00000   0.00006  -0.00005   0.00000  -3.13387
   D113      -0.00580   0.00000   0.00035  -0.00005   0.00031  -0.00550
   D114       0.00083   0.00000  -0.00014   0.00015   0.00002   0.00084
   D115       3.11577   0.00000  -0.00002   0.00005   0.00003   3.11580
   D116      -3.12688   0.00000  -0.00044   0.00015  -0.00029  -3.12718
   D117      -0.01194   0.00000  -0.00032   0.00005  -0.00028  -0.01222
   D118      -1.61120  -0.00002   0.00046  -0.00009   0.00036  -1.61083
   D119       1.17526   0.00002   0.00069  -0.00002   0.00067   1.17593
   D120       2.88873  -0.00003  -0.00135  -0.00159  -0.00293   2.88580
   D121       1.56295  -0.00002   0.00030   0.00003   0.00033   1.56328
   D122      -1.93378   0.00002   0.00054   0.00010   0.00063  -1.93315
   D123      -0.22030  -0.00003  -0.00150  -0.00147  -0.00297  -0.22327
   D124      -0.37925   0.00001   0.00044  -0.00070  -0.00025  -0.37951
   D125       3.14120  -0.00003   0.00022  -0.00080  -0.00058   3.14062
   D126       1.41652   0.00001   0.00224   0.00077   0.00301   1.41953
   D127       3.12708   0.00001   0.00067   0.00087   0.00154   3.12862
   D128       0.36435  -0.00003   0.00044   0.00077   0.00121   0.36556
   D129      -1.36033   0.00001   0.00246   0.00234   0.00480  -1.35553
         Item               Value     Threshold  Converged?
 Maximum Force            0.000088     0.000450     YES
 RMS     Force            0.000014     0.000300     YES
 Maximum Displacement     0.005267     0.001800     NO 
 RMS     Displacement     0.001109     0.001200     YES
 Predicted change in Energy=-3.184649D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384218   -2.648136    3.075851
      2          6           0       -2.577895   -3.725320    2.311011
      3          6           0       -1.665953   -3.120322    1.278040
      4          6           0       -1.478150   -1.797671    0.926576
      5          7           0       -0.788016   -3.836390    0.448199
      6          6           0       -0.104643   -2.967633   -0.358386
      7          7           0       -0.507955   -1.713080   -0.093745
      8          6           0       -2.046015    4.208497    2.700645
      9          6           0       -1.013426    4.857570    1.747559
     10          6           0       -0.420557    3.854078    0.796238
     11          6           0       -0.682395    2.504712    0.659370
     12          7           0        0.563278    4.124992   -0.169122
     13          6           0        0.873716    2.976697   -0.846131
     14          7           0        0.124912    1.969563   -0.365162
     15          6           0        5.226609    0.279541    2.435483
     16          6           0        5.304428   -0.347167    1.028160
     17          6           0        3.992496   -0.346872    0.286903
     18          6           0        2.692187   -0.038391    0.664683
     19          7           0        3.897274   -0.715471   -1.064070
     20          6           0        2.598124   -0.631310   -1.474223
     21          7           0        1.841544   -0.220715   -0.437371
     22          1           0       -4.032744   -3.128059    3.815143
     23          1           0       -4.027507   -2.071542    2.399526
     24          1           0       -2.721953   -1.959512    3.614736
     25          1           0       -3.270727   -4.428104    1.826541
     26          1           0       -1.984580   -4.314801    3.024452
     27          1           0       -1.954958   -0.928226    1.344905
     28          1           0       -0.680804   -4.845713    0.440912
     29          1           0        0.634424   -3.264361   -1.083987
     30          1           0       -2.888741    3.777274    2.146223
     31          1           0       -2.452492    4.967158    3.376448
     32          1           0       -1.586329    3.427846    3.319120
     33          1           0       -1.494374    5.667128    1.180215
     34          1           0       -0.211929    5.324461    2.337499
     35          1           0       -1.371182    1.903708    1.227657
     36          1           0        0.975888    5.035361   -0.346073
     37          1           0        1.603031    2.911659   -1.636817
     38          1           0        4.912243    1.329432    2.391781
     39          1           0        4.532029   -0.268739    3.083914
     40          1           0        6.212513    0.246887    2.909298
     41          1           0        5.667021   -1.382201    1.112084
     42          1           0        6.051767    0.194771    0.430473
     43          1           0        2.330221    0.291153    1.623703
     44          1           0        4.678723   -0.994879   -1.648282
     45          1           0        2.256646   -0.849546   -2.473578
     46          8           0       -1.883644    0.360553   -1.025868
     47          1           0       -2.476036   -0.384248   -1.243031
     48          1           0       -2.202535    1.224084   -1.350354
     49         28           0       -0.020334    0.076050   -0.554082
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547728   0.000000
     3  C    2.531307   1.504889   0.000000
     4  C    2.995958   2.615709   1.381377   0.000000
     5  N    3.880304   2.585744   1.404337   2.204882   0.000000
     6  C    4.759376   3.717088   2.266912   2.215053   1.368326
     7  N    4.381044   3.757208   2.281027   1.410492   2.209204
     8  C    6.996069   7.961166   7.475282   6.288389   8.448448
     9  C    7.982520   8.742485   8.018292   6.721771   8.793411
    10  C    7.500580   8.024707   7.101085   5.751326   7.707104
    11  C    6.300084   6.718195   5.743792   4.383506   6.345496
    12  N    8.484565   8.811665   7.717405   6.359711   8.098808
    13  C    8.071597   8.173016   6.937987   5.609666   7.131255
    14  N    6.743716   6.848267   5.640412   4.293069   5.933303
    15  C    9.117439   8.772952   7.772140   7.179512   7.554198
    16  C    9.218463   8.671139   7.505934   6.936688   7.044779
    17  C    8.215227   7.660350   6.379062   5.695785   5.920815
    18  C    7.038976   6.639097   5.372885   4.533802   5.155916
    19  N    8.596177   7.897986   6.497560   5.833439   5.829154
    20  C    7.781977   7.119837   5.652654   4.872396   5.043232
    21  N    6.748606   6.274337   4.863425   3.920142   4.557623
    22  H    1.094288   2.176171   3.469676   4.079179   4.729303
    23  H    1.097131   2.200953   2.816843   2.956993   4.173328
    24  H    1.096902   2.199666   2.814740   2.966385   4.158093
    25  H    2.177600   1.099378   2.141598   3.307937   2.900655
    26  H    2.177016   1.099321   2.139687   3.315644   2.880577
    27  H    2.827904   3.024094   2.212076   1.076234   3.259333
    28  H    4.368145   2.889897   2.155986   3.187819   1.015028
    29  H    5.816653   4.696540   3.300250   3.264431   2.167521
    30  H    6.511189   7.510838   7.058738   5.878547   8.078626
    31  H    7.677966   8.758428   8.392217   7.260449   9.425899
    32  H    6.341067   7.291589   6.859363   5.748217   7.851663
    33  H    8.735477   9.522122   8.789670   7.469125   9.557806
    34  H    8.612252   9.353985   8.634293   7.370128   9.371367
    35  H    5.309182   5.857967   5.032923   3.715145   5.822058
    36  H    9.473975   9.820337   8.725379   7.371042   9.080209
    37  H    8.831376   8.781514   7.454358   6.184048   7.456578
    38  H    9.226064   9.036548   8.019564   7.263795   7.934493
    39  H    8.266109   7.943322   7.057457   6.566124   6.926616
    40  H   10.025274   9.664763   8.721773   8.201078   8.469803
    41  H    9.347935   8.654841   7.537979   7.159643   6.937672
    42  H   10.203820   9.663054   8.442241   7.804844   7.939346
    43  H    6.588093   6.379189   5.265649   4.399189   5.304887
    44  H    9.490085   8.705735   7.303136   6.721715   6.508046
    45  H    8.114827   7.384792   5.883693   5.138938   5.169911
    46  O    5.303586   5.320818   4.179936   2.938434   4.581222
    47  H    4.960113   4.878971   3.807641   2.775020   4.198446
    48  H    5.998479   6.167909   5.105903   3.852292   5.553742
    49  Ni   5.649187   5.403730   4.035038   2.797929   4.111093
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344098   0.000000
     8  C    8.038870   6.726018   0.000000
     9  C    8.154428   6.842466   1.547871   0.000000
    10  C    6.925944   5.638524   2.528733   1.504494   0.000000
    11  C    5.596086   4.288051   2.988168   2.613365   1.381333
    12  N    7.126519   5.936018   3.879555   2.587728   1.404723
    13  C    6.044017   4.946626   4.756236   3.718363   2.267668
    14  N    4.942534   3.746471   4.373205   3.754995   2.279865
    15  C    6.839013   6.576683   8.270312   7.769789   6.881491
    16  C    6.168258   6.075211   8.807968   8.217184   7.104907
    17  C    4.906255   4.718631   7.939846   7.367428   6.114118
    18  C    4.177246   3.690624   6.680700   6.234952   4.985760
    19  N    4.646027   4.619827   8.587271   7.942231   6.556310
    20  C    3.742787   3.567026   7.900714   7.317854   5.863970
    21  N    3.367409   2.804528   6.676689   6.222037   4.821082
    22  H    5.733590   5.450294   7.682073   8.784158   8.420921
    23  H    4.878310   4.328064   6.592107   7.584347   7.119943
    24  H    4.863364   4.326123   6.271905   7.271727   6.858438
    25  H    4.114725   4.323397   8.766690   9.556432   8.819271
    26  H    4.097879   4.321172   8.529668   9.311604   8.610557
    27  H    3.237907   2.186213   5.313403   5.875717   5.052312
    28  H    2.120854   3.182629   9.431273   9.796513   8.710933
    29  H    1.077388   2.166121   8.794987   8.757786   7.437769
    30  H    7.714793   6.389803   1.097053   2.200631   2.814301
    31  H    9.078672   7.774898   1.094304   2.176281   3.467736
    32  H    7.524732   6.264157   1.096923   2.200484   2.811696
    33  H    8.880189   7.554037   2.177985   1.099353   2.141885
    34  H    8.719985   7.451548   2.177412   1.099279   2.140336
    35  H    5.277274   3.946191   2.817293   3.020527   2.212182
    36  H    8.075619   6.914255   4.370136   2.893489   2.156470
    37  H    6.254328   5.312772   5.814714   4.699620   3.301942
    38  H    7.155231   6.694271   7.536694   6.926495   6.112148
    39  H    6.374338   6.130667   7.966379   7.669221   6.838069
    40  H    7.804957   7.617376   9.161941   8.649984   7.840565
    41  H    6.163440   6.300304   9.657657   9.163348   8.035980
    42  H    6.965952   6.851617   9.318678   8.566993   7.444145
    43  H    4.525144   3.875799   5.971334   5.661049   4.576670
    44  H    5.332560   5.462054   9.550413   8.842141   7.449209
    45  H    3.812613   3.748641   8.418389   7.815532   6.323226
    46  O    3.832388   2.657315   5.359098   5.354656   4.203024
    47  H    3.616625   2.638180   6.068839   6.209631   5.132935
    48  H    4.791205   3.616297   5.034065   4.920698   3.834080
    49  Ni   3.051133   1.910673   5.636821   5.398770   4.032002
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205314   0.000000
    13  C    2.216029   1.368684   0.000000
    14  N    1.409892   2.208274   1.344008   0.000000
    15  C    6.559138   6.581651   6.082049   6.060289   0.000000
    16  C    6.641632   6.626628   5.847414   5.842600   1.542524
    17  C    5.488613   5.653766   4.696452   4.555136   2.555744
    18  C    4.225542   4.749868   3.831468   3.418093   3.108072
    19  N    5.857746   5.945297   4.777186   4.682798   3.873507
    20  C    5.014844   5.335382   4.047937   3.756506   4.798373
    21  N    3.873120   4.537741   3.365593   2.783767   4.467909
    22  H    7.274053   9.465967   9.114212   7.794023   9.962470
    23  H    5.929588   8.128363   7.748612   6.420016   9.548169
    24  H    5.729160   7.882355   7.562693   6.275496   8.341680
    25  H    7.491708   9.583200   8.896666   7.567303   9.733316
    26  H    7.334511   9.376599   8.735972   7.445312   8.570654
    27  H    3.724841   5.845409   5.296269   3.955676   7.363625
    28  H    7.353671   9.077083   8.078558   6.909915   8.071188
    29  H    6.168914   7.446112   6.250171   5.307567   6.784842
    30  H    2.949256   4.171111   4.873520   4.319373   8.841760
    31  H    4.071781   4.730241   5.731996   5.443183   9.045870
    32  H    2.956949   4.156280   4.858465   4.316118   7.557034
    33  H    3.306277   2.903933   4.117324   4.322299   8.704793
    34  H    3.314882   2.884930   4.101966   4.321248   7.418795
    35  H    1.076375   3.259943   3.239054   2.186254   6.901276
    36  H    3.188260   1.015052   2.120990   3.181768   6.958701
    37  H    3.265157   2.169653   1.077643   2.165522   6.053263
    38  H    5.973483   5.769478   5.432058   5.561389   1.096817
    39  H    6.384407   6.755598   6.273863   6.027338   1.097048
    40  H    7.596032   7.512005   7.075157   7.123804   1.094336
    41  H    7.458426   7.617011   6.768335   6.643158   2.169500
    42  H    7.123002   6.777144   6.015068   6.237831   2.169824
    43  H    3.860782   4.586353   3.928566   3.411163   3.008020
    44  H    6.805437   6.733341   5.558321   5.583145   4.312941
    45  H    5.450171   5.737948   4.381919   4.115468   5.847598
    46  O    2.980007   4.570826   3.805200   2.657018   7.908427
    47  H    3.896456   5.542920   4.761756   3.616077   8.561707
    48  H    2.826628   4.178552   3.576201   2.635024   8.391478
    49  Ni   2.794493   4.108860   3.049323   1.908449   6.042294
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506860   0.000000
    18  C    2.655422   1.388770   0.000000
    19  N    2.548167   1.403588   2.213427   0.000000
    20  C    3.696855   2.264231   2.221558   1.364954   0.000000
    21  N    3.762358   2.273122   1.404051   2.205348   1.347614
    22  H   10.133283   9.197171   8.043391   9.618341   8.841921
    23  H    9.588489   8.471016   7.231712   8.754289   7.808917
    24  H    8.585617   7.665436   6.458051   8.200794   7.480965
    25  H    9.530202   8.472387   7.495054   8.574352   7.730078
    26  H    8.535628   7.678807   6.762273   8.016695   7.403200
    27  H    7.289489   6.068736   4.780216   6.332223   5.363413
    28  H    7.510311   6.488684   5.876860   6.346863   5.672769
    29  H    5.897468   4.654861   4.207032   4.140462   3.307773
    30  H    9.240623   8.235113   6.921056   8.748757   7.915108
    31  H    9.691560   8.906295   7.673130   9.608851   8.965522
    32  H    8.184239   7.386889   6.112817   8.151647   7.547353
    33  H    9.078469   8.189747   7.095493   8.651258   7.966487
    34  H    8.019472   7.351609   6.323954   8.058350   7.608997
    35  H    7.047696   5.892298   4.538685   6.314170   5.429721
    36  H    7.042471   6.202340   5.450713   6.490154   6.001295
    37  H    5.605568   4.475295   3.896917   4.329857   3.683650
    38  H    2.196420   2.843667   3.127692   4.141824   4.913822
    39  H    2.197471   2.849645   3.048075   4.219983   4.964681
    40  H    2.171681   3.486829   4.184779   4.698310   5.748938
    41  H    1.099914   2.134681   3.294788   2.883086   4.083008
    42  H    1.099746   2.134148   3.375796   2.775616   4.029631
    43  H    3.099683   2.226493   1.076726   3.270026   3.243433
    44  H    2.823894   2.153081   3.195466   1.014906   2.119285
    45  H    4.669425   3.299411   3.270527   2.167106   1.078399
    46  O    7.509213   6.062412   4.894420   5.880332   4.612056
    47  H    8.105264   6.647105   5.519920   6.384420   5.085429
    48  H    8.029985   6.597494   5.441739   6.407145   5.148219
    49  Ni   5.570969   4.121762   2.975946   4.029174   2.864147
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.813052   0.000000
    23  H    6.776378   1.766417   0.000000
    24  H    6.345746   1.767438   1.787109   0.000000
    25  H    6.997338   2.495061   2.540554   3.097215   0.000000
    26  H    6.586728   2.495701   3.097788   2.537624   1.761250
    27  H    4.253294   3.906217   2.591303   2.608441   3.769929
    28  H    5.340808   5.056805   4.767873   4.750747   2.966827
    29  H    3.337519   6.767755   5.940646   5.919956   5.007561
    30  H    6.710773   7.195669   5.964025   5.924108   8.220483
    31  H    7.739379   8.259672   7.278622   6.936004   9.557336
    32  H    6.258877   7.015046   6.086729   5.513679   8.171961
    33  H    6.957847   9.525832   8.233498   8.099351  10.270681
    34  H    6.531893   9.392931   8.322460   7.809470  10.233761
    35  H    4.196082   6.252813   4.922596   4.737847   6.637679
    36  H    5.327667  10.442391   9.114842   8.848180  10.597696
    37  H    3.362636   9.897678   8.533892   8.367353   9.466810
    38  H    4.453790  10.094947   9.564821   8.402006  10.021462
    39  H    4.431757   9.059014   8.774061   7.467311   8.931087
    40  H    5.524872  10.824791  10.511564   9.229870  10.628252
    41  H    4.287673  10.219588   9.803906   8.773336   9.469494
    42  H    4.318769  11.144261  10.516896   9.579072  10.498994
    43  H    2.179184   7.548559   6.826781   5.878279   7.326879
    44  H    3.180443  10.501863   9.661387   9.132353   9.330337
    45  H    2.171146   9.181288   8.045557   7.942671   7.864409
    46  O    3.815917   6.342273   4.716413   5.255536   5.743820
    47  H    4.395148   5.961289   4.303748   5.112713   5.138733
    48  H    4.390394   6.998084   5.315381   5.920912   6.571220
    49  Ni   1.888989   6.742097   5.421567   5.368547   6.043163
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.780296   0.000000
    28  H    2.942172   4.217508   0.000000
    29  H    4.984162   4.249934   2.560433   0.000000
    30  H    8.189655   4.863722   9.063055   8.510674   0.000000
    31  H    9.300408   6.255419  10.394647   9.858115   1.766236
    32  H    7.758480   4.796747   8.806579   8.312925   1.787195
    33  H   10.162698   6.613469  10.570161   9.456738   2.539485
    34  H    9.824946   6.566544  10.356125   9.283897   3.097693
    35  H    6.501891   2.893855   6.830101   6.006254   2.580116
    36  H   10.370648   6.856650  10.049856   8.339455   4.767566
    37  H    9.317731   6.024506   8.349232   6.275910   5.936051
    38  H    8.934417   7.304205   8.556896   7.175210   8.179705
    39  H    7.670747   6.748339   7.423462   6.444880   8.503958
    40  H    9.381609   8.398559   8.918818   7.706508   9.791768
    41  H    8.414529   7.639035   7.262319   5.804506  10.044435
    42  H    9.573288   8.136643   8.410357   6.603544   9.783191
    43  H    6.464861   4.464009   6.070639   4.780062   6.297907
    44  H    8.789536   7.278004   6.922297   4.671760   9.717933
    45  H    7.760433   5.685473   5.752583   3.223957   8.320158
    46  O    6.186615   2.699370   5.541071   4.414073   4.769315
    47  H    5.822558   2.695338   5.095409   4.242087   5.382902
    48  H    7.061564   3.458057   6.508974   5.316524   4.383573
    49  Ni   5.995310   2.890933   5.064582   3.444975   5.405411
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.767203   0.000000
    33  H    2.496276   3.098025   0.000000
    34  H    2.495437   2.539627   1.761078   0.000000
    35  H    3.895030   2.596825   3.765735   3.778514   0.000000
    36  H    5.061187   4.752127   2.971680   2.948906   4.218129
    37  H    6.767952   5.916062   5.012205   4.991080   4.250544
    38  H    8.272965   6.891642   7.831235   6.497718   6.416105
    39  H    8.734056   7.152228   8.670417   7.371984   6.558439
    40  H    9.878335   8.432579   9.579397   8.208664   7.942631
    41  H   10.553113   8.978788  10.049043   9.002389   7.768324
    42  H   10.187094   8.782800   9.351634   8.317714   7.658730
    43  H    6.914585   5.296475   6.612513   5.683856   4.056793
    44  H   10.566363   9.137093   9.512616   8.929669   7.298917
    45  H    9.499097   8.162101   8.359868   8.207234   5.868619
    46  O    6.397249   5.326876   5.760041   6.224729   2.778907
    47  H    7.069490   6.011395   6.592036   7.108849   3.543974
    48  H    6.034546   5.200026   5.161968   5.863093   2.792701
    49  Ni   6.729592   5.356172   6.036617   5.995312   2.887858
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563092   0.000000
    38  H    6.060087   5.448296   0.000000
    39  H    7.248754   6.401504   1.782627   0.000000
    40  H    7.806995   7.001106   1.769302   1.766461   0.000000
    41  H    8.081959   6.519946   3.091968   2.533005   2.486255
    42  H    7.056833   5.607711   2.536277   3.092764   2.484577
    43  H    5.312415   4.245803   2.887006   2.700676   4.089853
    44  H    7.195174   4.972027   4.666804   4.789831   4.966490
    45  H    6.387390   3.908202   5.955826   6.033276   6.769520
    46  O    5.522036   4.363291   7.668320   7.645075   9.002566
    47  H    6.487872   5.258979   8.410423   8.237037   9.650443
    48  H    5.063278   4.172805   8.039573   8.200342   9.482224
    49  Ni   5.062657   3.442137   5.880424   5.837628   7.132500
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760529   0.000000
    43  H    3.767771   3.909347   0.000000
    44  H    2.957427   2.760750   4.227910   0.000000
    45  H    4.977083   4.891530   4.253742   2.562947   0.000000
    46  O    8.038692   8.069645   4.978122   6.729729   4.549967
    47  H    8.535330   8.709725   5.636882   7.192196   4.912130
    48  H    8.647904   8.506723   5.501023   7.236316   5.044390
    49  Ni   6.103164   6.152549   3.211561   4.942196   3.118626
                   46         47         48         49
    46  O    0.000000
    47  H    0.976123   0.000000
    48  H    0.976048   1.634948   0.000000
    49  Ni   1.943051   2.591717   2.591145   0.000000
 Stoichiometry    C15H26N6NiO(2+)
 Framework group  C1[X(C15H26N6NiO)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.609804    1.979986    1.888085
      2          6           0       -5.004855    0.606713    1.293511
      3          6           0       -3.907059    0.021262    0.446882
      4          6           0       -2.663258    0.532025    0.130207
      5          7           0       -3.954647   -1.224343   -0.199930
      6          6           0       -2.780663   -1.441668   -0.868397
      7          7           0       -1.971603   -0.383200   -0.690441
      8          6           0        1.891712    4.559156    1.735919
      9          6           0        3.083344    3.911262    0.990164
     10          6           0        2.653822    2.723981    0.172011
     11          6           0        1.395839    2.181464   -0.004724
     12          7           0        3.503561    1.907957   -0.593035
     13          6           0        2.774198    0.917917   -1.193992
     14          7           0        1.481092    1.061523   -0.856931
     15          6           0        2.527319   -3.609797    2.859422
     16          6           0        2.181968   -4.240727    1.494856
     17          6           0        1.550997   -3.279739    0.520687
     18          6           0        1.074712   -1.981257    0.646303
     19          7           0        1.323585   -3.618498   -0.822290
     20          6           0        0.737261   -2.569331   -1.469262
     21          7           0        0.573629   -1.557095   -0.594810
     22          1           0       -5.432598    2.369981    2.495028
     23          1           0       -4.405355    2.715605    1.100200
     24          1           0       -3.730189    1.896926    2.538141
     25          1           0       -5.918082    0.715898    0.691241
     26          1           0       -5.250564   -0.088884    2.108544
     27          1           0       -2.231486    1.465468    0.447281
     28          1           0       -4.742325   -1.864279   -0.181880
     29          1           0       -2.561547   -2.327610   -1.440987
     30          1           0        1.132515    4.928609    1.035454
     31          1           0        2.243101    5.415480    2.319646
     32          1           0        1.423398    3.854034    2.433575
     33          1           0        3.559458    4.657823    0.338597
     34          1           0        3.846824    3.600866    1.717603
     35          1           0        0.466748    2.511190    0.427311
     36          1           0        4.505325    2.036782   -0.694049
     37          1           0        3.188652    0.155972   -1.833509
     38          1           0        3.242844   -2.785455    2.752229
     39          1           0        1.631441   -3.233730    3.368824
     40          1           0        2.982476   -4.362971    3.509910
     41          1           0        1.500825   -5.090209    1.650528
     42          1           0        3.095861   -4.655545    1.045226
     43          1           0        1.062539   -1.350339    1.518731
     44          1           0        1.566081   -4.507251   -1.248140
     45          1           0        0.469214   -2.567240   -2.513815
     46          8           0       -0.880367    1.730681   -1.874516
     47          1           0       -1.801152    1.777058   -2.195175
     48          1           0       -0.295898    2.412190   -2.257414
     49         28           0       -0.165274    0.117939   -1.060176
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2046409      0.1805463      0.1213708
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       91 beta electrons
       nuclear repulsion energy      2236.2545708188 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13279 LenP2D=   52546.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.43D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Ni_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000031    0.000039   -0.000211 Ang=   0.02 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1159.76613933     A.U. after   10 cycles
            NFock= 10  Conv=0.62D-08     -V/T= 2.0636
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13279 LenP2D=   52546.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000002230    0.000023130    0.000003766
      3        6           0.000010648   -0.000008048   -0.000004706
      4        6          -0.000026560    0.000025361    0.000002094
      5        7          -0.000003703   -0.000019184    0.000022054
      6        6           0.000006203    0.000048653    0.000014897
      7        7           0.000040056   -0.000052011   -0.000046903
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000018303   -0.000018009    0.000019412
     10        6           0.000022740    0.000020772   -0.000051761
     11        6           0.000005835   -0.000010302    0.000028872
     12        7          -0.000029826    0.000010695    0.000044431
     13        6           0.000002878   -0.000029102   -0.000004011
     14        7           0.000014057    0.000012541   -0.000031418
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000003139    0.000000857    0.000002205
     17        6          -0.000012724    0.000015687    0.000012416
     18        6           0.000011347   -0.000003909    0.000006328
     19        7          -0.000007510   -0.000000141   -0.000012336
     20        6           0.000004837   -0.000026381    0.000012488
     21        7           0.000023930    0.000082326   -0.000016640
     22        1           0.000002033   -0.000000852    0.000002891
     23        1          -0.000001563    0.000001767   -0.000003934
     24        1           0.000001427    0.000001904    0.000005023
     25        1          -0.000003669   -0.000001436   -0.000007625
     26        1          -0.000004058   -0.000005459    0.000000105
     27        1          -0.000000120    0.000000908    0.000010447
     28        1           0.000006267   -0.000000116   -0.000004148
     29        1          -0.000008245   -0.000011028   -0.000010109
     30        1          -0.000007342   -0.000009048   -0.000004442
     31        1           0.000000948    0.000002427    0.000002705
     32        1           0.000004692   -0.000009244    0.000010403
     33        1          -0.000002566    0.000009988   -0.000002725
     34        1           0.000012761    0.000005765    0.000009226
     35        1          -0.000008565    0.000001275   -0.000010725
     36        1          -0.000000064   -0.000001340   -0.000009724
     37        1           0.000000258    0.000001985   -0.000002362
     38        1           0.000000011    0.000000835    0.000002174
     39        1          -0.000001062    0.000000055    0.000000238
     40        1           0.000000095    0.000000271   -0.000000454
     41        1          -0.000001351   -0.000002693    0.000000162
     42        1          -0.000001032   -0.000001294   -0.000000721
     43        1          -0.000000747    0.000002846   -0.000000322
     44        1           0.000000953    0.000000935    0.000002928
     45        1          -0.000001541    0.000007849   -0.000000943
     46        8           0.000015261    0.000074286   -0.000003020
     47        1          -0.000012375    0.000014753   -0.000006113
     48        1           0.000011681   -0.000016837    0.000015670
     49       28          -0.000065418   -0.000148901    0.000029997
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000148901 RMS     0.000021574

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000031689 RMS     0.000007339
 Search for a local minimum.
 Step number  28 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   17   18   19   20   21
                                                     22   23   24   25   26
                                                     27   28
 DE= -5.95D-07 DEPred=-3.18D-07 R= 1.87D+00
 Trust test= 1.87D+00 RLast= 1.03D-02 DXMaxT set to 3.00D+00
 ITU=  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00145   0.00178   0.00230   0.00240   0.00251
     Eigenvalues ---    0.00326   0.00448   0.00733   0.00822   0.01100
     Eigenvalues ---    0.01331   0.01396   0.01439   0.01507   0.01557
     Eigenvalues ---    0.01675   0.01818   0.01848   0.01886   0.01924
     Eigenvalues ---    0.01968   0.02007   0.02067   0.02093   0.02230
     Eigenvalues ---    0.02266   0.02311   0.02458   0.03376   0.03763
     Eigenvalues ---    0.03968   0.04111   0.04191   0.04379   0.04558
     Eigenvalues ---    0.04732   0.05272   0.05304   0.05314   0.05373
     Eigenvalues ---    0.05386   0.05472   0.05573   0.05596   0.05630
     Eigenvalues ---    0.05832   0.07545   0.09308   0.09349   0.09593
     Eigenvalues ---    0.10401   0.11414   0.12086   0.12646   0.12989
     Eigenvalues ---    0.13107   0.13351   0.14199   0.15866   0.15951
     Eigenvalues ---    0.15980   0.15997   0.15998   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16002   0.16003   0.16003   0.16010
     Eigenvalues ---    0.16023   0.16033   0.16075   0.16083   0.16107
     Eigenvalues ---    0.16199   0.16305   0.17019   0.21156   0.22143
     Eigenvalues ---    0.22570   0.22830   0.22871   0.23279   0.23406
     Eigenvalues ---    0.23770   0.24217   0.24724   0.24958   0.25232
     Eigenvalues ---    0.25796   0.27512   0.27863   0.28036   0.31732
     Eigenvalues ---    0.32177   0.32204   0.33708   0.33717   0.33752
     Eigenvalues ---    0.33843   0.33871   0.34004   0.34020   0.34025
     Eigenvalues ---    0.34074   0.34112   0.34170   0.34238   0.34263
     Eigenvalues ---    0.34401   0.35627   0.36087   0.36198   0.36263
     Eigenvalues ---    0.36331   0.36362   0.37039   0.38978   0.39670
     Eigenvalues ---    0.40703   0.42655   0.42883   0.43336   0.45230
     Eigenvalues ---    0.45423   0.45564   0.45574   0.45703   0.45968
     Eigenvalues ---    0.49577   0.49913   0.51087   0.53128   0.53670
     Eigenvalues ---    0.54526   0.54652   0.559931000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    28   27   26   25   24
 RFO step:  Lambda=-4.16359237D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.59942   -0.70340   -0.05084    0.15846   -0.00364
 Iteration  1 RMS(Cart)=  0.00056613 RMS(Int)=  0.00000019
 Iteration  2 RMS(Cart)=  0.00000028 RMS(Int)=  0.00000014
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39524   0.00000   0.00000   0.00000   0.00000  -6.39524
    Y1       -5.00425   0.00001   0.00000   0.00000   0.00000  -5.00425
    Z1        5.81252   0.00000   0.00000   0.00000   0.00000   5.81252
    X8       -3.86641  -0.00001   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95291  -0.00002   0.00000   0.00000   0.00000   7.95291
    Z8        5.10348   0.00002   0.00000   0.00000   0.00000   5.10348
   X15        9.87686  -0.00001   0.00000   0.00000   0.00000   9.87686
   Y15        0.52826   0.00000   0.00000   0.00000   0.00000   0.52826
   Z15        4.60240   0.00000   0.00000   0.00000   0.00000   4.60240
    R1        2.92478  -0.00001   0.00000  -0.00003  -0.00003   2.92476
    R2        2.06790   0.00000   0.00000   0.00000   0.00000   2.06791
    R3        2.07328   0.00000   0.00000   0.00000   0.00001   2.07328
    R4        2.07285   0.00000  -0.00001   0.00001   0.00001   2.07285
    R5        2.84383   0.00000   0.00001  -0.00003  -0.00003   2.84380
    R6        2.07752   0.00001   0.00000   0.00001   0.00001   2.07754
    R7        2.07742   0.00000  -0.00001   0.00000  -0.00001   2.07741
    R8        2.61042   0.00000  -0.00001   0.00000  -0.00001   2.61041
    R9        2.65381   0.00000  -0.00001   0.00001   0.00000   2.65381
   R10        2.66544   0.00002   0.00004   0.00001   0.00005   2.66549
   R11        2.03379   0.00000  -0.00001   0.00001   0.00000   2.03379
   R12        2.58576   0.00002   0.00002   0.00001   0.00003   2.58579
   R13        1.91812   0.00000  -0.00001   0.00001   0.00000   1.91812
   R14        2.53998  -0.00003  -0.00008   0.00001  -0.00008   2.53990
   R15        2.03597   0.00000   0.00000   0.00001   0.00000   2.03597
   R16        3.61065   0.00000  -0.00020   0.00001  -0.00019   3.61046
   R17        2.92505  -0.00001  -0.00005  -0.00001  -0.00006   2.92499
   R18        2.07313   0.00001  -0.00005   0.00003  -0.00002   2.07311
   R19        2.06793   0.00000   0.00001   0.00000   0.00001   2.06794
   R20        2.07288   0.00001  -0.00002   0.00002   0.00000   2.07289
   R21        2.84308   0.00001   0.00002   0.00003   0.00005   2.84314
   R22        2.07748   0.00001  -0.00004   0.00002  -0.00002   2.07746
   R23        2.07734   0.00002  -0.00003   0.00003   0.00000   2.07734
   R24        2.61034   0.00001   0.00001   0.00002   0.00003   2.61037
   R25        2.65454  -0.00003  -0.00004  -0.00005  -0.00009   2.65445
   R26        2.66431   0.00001   0.00000   0.00003   0.00003   2.66434
   R27        2.03405   0.00000  -0.00001   0.00000  -0.00001   2.03404
   R28        2.58644   0.00002   0.00001   0.00004   0.00005   2.58648
   R29        1.91817   0.00000   0.00000   0.00000   0.00000   1.91817
   R30        2.53981  -0.00001  -0.00001  -0.00002  -0.00003   2.53978
   R31        2.03645   0.00000   0.00000   0.00000   0.00000   2.03645
   R32        3.60645   0.00000   0.00002   0.00003   0.00005   3.60650
   R33        2.91495   0.00000  -0.00001   0.00000  -0.00001   2.91493
   R34        2.07268   0.00000   0.00000   0.00000   0.00000   2.07269
   R35        2.07312   0.00000   0.00000   0.00000   0.00000   2.07312
   R36        2.06800   0.00000   0.00000   0.00000   0.00000   2.06800
   R37        2.84755   0.00000   0.00001   0.00001   0.00002   2.84757
   R38        2.07854   0.00000   0.00000   0.00000   0.00001   2.07854
   R39        2.07822   0.00000   0.00000   0.00000   0.00000   2.07821
   R40        2.62440  -0.00001  -0.00001  -0.00001  -0.00002   2.62438
   R41        2.65240   0.00001   0.00000   0.00002   0.00002   2.65242
   R42        2.65327   0.00001   0.00004   0.00001   0.00005   2.65332
   R43        2.03472   0.00000   0.00000   0.00000   0.00000   2.03472
   R44        2.57939  -0.00001  -0.00001   0.00000  -0.00001   2.57937
   R45        1.91789   0.00000   0.00000   0.00000   0.00000   1.91789
   R46        2.54662  -0.00001  -0.00001  -0.00001  -0.00002   2.54660
   R47        2.03788   0.00000   0.00000   0.00000   0.00000   2.03788
   R48        3.56967   0.00001   0.00002   0.00007   0.00009   3.56977
   R49        1.84461   0.00000  -0.00001   0.00000  -0.00001   1.84460
   R50        1.84446  -0.00002  -0.00007   0.00000  -0.00007   1.84440
   R51        3.67183   0.00000   0.00049  -0.00019   0.00030   3.67214
    A1        1.91492   0.00000   0.00000  -0.00002  -0.00002   1.91490
    A2        1.94615   0.00000   0.00002  -0.00001   0.00001   1.94617
    A3        1.94460   0.00000  -0.00001   0.00002   0.00000   1.94461
    A4        1.87493   0.00000  -0.00002   0.00001  -0.00001   1.87492
    A5        1.87679   0.00000  -0.00002   0.00001  -0.00002   1.87678
    A6        1.90384   0.00000   0.00003  -0.00001   0.00002   1.90386
    A7        1.95531   0.00001   0.00003  -0.00004  -0.00001   1.95530
    A8        1.91172   0.00000   0.00000   0.00002   0.00003   1.91175
    A9        1.91098   0.00000  -0.00002   0.00001  -0.00001   1.91098
   A10        1.91389  -0.00001  -0.00004  -0.00001  -0.00005   1.91384
   A11        1.91132   0.00000   0.00004   0.00001   0.00005   1.91137
   A12        1.85807   0.00000  -0.00001   0.00001   0.00000   1.85806
   A13        2.26785  -0.00001  -0.00003  -0.00006  -0.00008   2.26776
   A14        2.18886   0.00000   0.00003   0.00001   0.00004   2.18890
   A15        1.82645   0.00001  -0.00001   0.00005   0.00004   1.82649
   A16        1.91239  -0.00001  -0.00001  -0.00004  -0.00005   1.91234
   A17        2.23240   0.00000  -0.00003   0.00001  -0.00002   2.23239
   A18        2.13822   0.00001   0.00003   0.00003   0.00006   2.13829
   A19        1.91432  -0.00001   0.00000  -0.00003  -0.00004   1.91429
   A20        2.18622   0.00001   0.00001   0.00004   0.00006   2.18628
   A21        2.18261   0.00000  -0.00001  -0.00001  -0.00002   2.18259
   A22        1.90359   0.00000   0.00001   0.00000   0.00002   1.90361
   A23        2.17090  -0.00001  -0.00002  -0.00004  -0.00006   2.17084
   A24        2.20869   0.00001   0.00001   0.00004   0.00005   2.20874
   A25        1.86800   0.00001   0.00000   0.00002   0.00003   1.86802
   A26        1.98885  -0.00003  -0.00020  -0.00004  -0.00024   1.98861
   A27        2.41884   0.00002   0.00015  -0.00002   0.00013   2.41897
   A28        1.94561   0.00000   0.00003   0.00001   0.00004   1.94565
   A29        1.91488   0.00000   0.00001  -0.00002   0.00000   1.91488
   A30        1.94554   0.00000   0.00005  -0.00002   0.00002   1.94557
   A31        1.87473   0.00000   0.00000   0.00002   0.00002   1.87475
   A32        1.90405   0.00000  -0.00001  -0.00001  -0.00002   1.90403
   A33        1.87638   0.00000  -0.00008   0.00002  -0.00007   1.87632
   A34        1.95253   0.00000   0.00004   0.00000   0.00004   1.95257
   A35        1.91210   0.00000   0.00006  -0.00004   0.00002   1.91211
   A36        1.91139   0.00000  -0.00002   0.00001  -0.00001   1.91139
   A37        1.91479   0.00000  -0.00002   0.00002   0.00000   1.91479
   A38        1.91273   0.00000  -0.00005   0.00002  -0.00003   1.91270
   A39        1.85789   0.00000  -0.00001  -0.00001  -0.00002   1.85786
   A40        2.26467  -0.00001  -0.00012   0.00002  -0.00011   2.26456
   A41        2.19186   0.00001   0.00010   0.00000   0.00010   2.19196
   A42        1.82664   0.00000   0.00002  -0.00002   0.00000   1.82665
   A43        1.91160   0.00000  -0.00003   0.00003   0.00000   1.91160
   A44        2.23245   0.00000   0.00001   0.00000   0.00001   2.23246
   A45        2.13902   0.00000   0.00003  -0.00003   0.00000   2.13902
   A46        1.91451   0.00000   0.00000   0.00001   0.00001   1.91452
   A47        2.18642   0.00001   0.00004   0.00001   0.00005   2.18647
   A48        2.18221  -0.00001  -0.00005  -0.00002  -0.00006   2.18215
   A49        1.90213   0.00000  -0.00002   0.00002   0.00001   1.90214
   A50        2.17373   0.00000   0.00002  -0.00002  -0.00001   2.17373
   A51        2.20732   0.00000   0.00000   0.00000   0.00000   2.20732
   A52        1.86988   0.00000   0.00003  -0.00005  -0.00002   1.86986
   A53        1.98772   0.00000  -0.00009   0.00002  -0.00007   1.98765
   A54        2.41956   0.00000   0.00008   0.00000   0.00008   2.41964
   A55        1.94659   0.00000   0.00002   0.00000   0.00002   1.94661
   A56        1.94782   0.00000  -0.00001   0.00000  -0.00001   1.94781
   A57        1.91500   0.00000  -0.00001   0.00000  -0.00001   1.91499
   A58        1.89703   0.00000   0.00000  -0.00001  -0.00001   1.89702
   A59        1.87972   0.00000   0.00000   0.00000   0.00000   1.87972
   A60        1.87504   0.00000   0.00000   0.00000   0.00000   1.87504
   A61        1.98756   0.00001   0.00002   0.00003   0.00005   1.98761
   A62        1.90640   0.00000  -0.00001  -0.00001  -0.00003   1.90637
   A63        1.90701   0.00000   0.00002   0.00000   0.00002   1.90703
   A64        1.90152   0.00000  -0.00002  -0.00002  -0.00004   1.90148
   A65        1.90097   0.00000  -0.00001   0.00000  -0.00001   1.90096
   A66        1.85580   0.00000   0.00000   0.00000  -0.00001   1.85580
   A67        2.32048   0.00001   0.00000   0.00005   0.00005   2.32053
   A68        2.13234  -0.00001  -0.00002  -0.00003  -0.00005   2.13229
   A69        1.83034   0.00000   0.00002  -0.00001   0.00000   1.83034
   A70        1.90170   0.00000  -0.00002   0.00000  -0.00002   1.90168
   A71        2.24597   0.00000   0.00003  -0.00001   0.00002   2.24599
   A72        2.13552   0.00000  -0.00001   0.00000  -0.00001   2.13551
   A73        1.91517   0.00000  -0.00001   0.00002   0.00001   1.91518
   A74        2.18232   0.00000   0.00000  -0.00002  -0.00002   2.18230
   A75        2.18567   0.00000   0.00001   0.00000   0.00001   2.18568
   A76        1.89858   0.00000   0.00001  -0.00001  -0.00001   1.89858
   A77        2.17411   0.00000   0.00002   0.00001   0.00003   2.17414
   A78        2.21041   0.00000  -0.00003   0.00000  -0.00003   2.21038
   A79        1.87899   0.00000   0.00000   0.00001   0.00001   1.87900
   A80        2.24625  -0.00001  -0.00022   0.00003  -0.00019   2.24606
   A81        2.15759   0.00001   0.00022  -0.00003   0.00019   2.15778
   A82        1.98539  -0.00001  -0.00002  -0.00006  -0.00008   1.98531
   A83        2.12266   0.00003   0.00019   0.00000   0.00019   2.12285
   A84        2.12183  -0.00002  -0.00030  -0.00012  -0.00042   2.12142
   A85        2.75086   0.00002   0.00032   0.00007   0.00039   2.75126
   A86        1.66047  -0.00001  -0.00009   0.00010   0.00001   1.66048
   A87        1.52165   0.00001   0.00027   0.00010   0.00037   1.52201
   A88        1.64561   0.00000  -0.00012  -0.00011  -0.00023   1.64538
   A89        1.52252  -0.00001  -0.00010  -0.00012  -0.00022   1.52230
   A90        2.95805   0.00001  -0.00002   0.00003   0.00001   2.95805
    D1       -3.14151   0.00000  -0.00005   0.00008   0.00003  -3.14148
    D2        1.01389   0.00000  -0.00001   0.00010   0.00008   1.01398
    D3       -1.01750   0.00000   0.00001   0.00007   0.00008  -1.01743
    D4        1.06664   0.00000  -0.00004   0.00008   0.00004   1.06668
    D5       -1.06114   0.00000   0.00000   0.00010   0.00009  -1.06105
    D6       -3.09254   0.00000   0.00002   0.00007   0.00009  -3.09245
    D7       -1.06514   0.00000  -0.00008   0.00008   0.00000  -1.06513
    D8        3.09027   0.00000  -0.00005   0.00010   0.00006   3.09033
    D9        1.05887   0.00000  -0.00003   0.00008   0.00005   1.05892
   D10       -0.01825  -0.00001  -0.00043  -0.00057  -0.00100  -0.01925
   D11        3.11481   0.00000  -0.00031  -0.00069  -0.00100   3.11381
   D12        2.10829   0.00000  -0.00044  -0.00057  -0.00101   2.10728
   D13       -1.04184   0.00000  -0.00032  -0.00069  -0.00101  -1.04285
   D14       -2.14206  -0.00001  -0.00045  -0.00057  -0.00102  -2.14308
   D15        0.99100   0.00000  -0.00033  -0.00069  -0.00102   0.98998
   D16        3.13442   0.00001   0.00003   0.00012   0.00015   3.13458
   D17        0.01255   0.00000   0.00016   0.00002   0.00018   0.01274
   D18        0.00002   0.00000  -0.00007   0.00022   0.00015   0.00017
   D19       -3.12185   0.00000   0.00006   0.00012   0.00018  -3.12167
   D20       -3.13084  -0.00001  -0.00004  -0.00011  -0.00015  -3.13099
   D21        0.01893   0.00000   0.00012  -0.00002   0.00010   0.01903
   D22        0.00399   0.00000   0.00006  -0.00021  -0.00015   0.00384
   D23       -3.12943   0.00000   0.00022  -0.00012   0.00010  -3.12933
   D24       -0.00403   0.00000   0.00007  -0.00017  -0.00010  -0.00413
   D25       -3.03928   0.00000   0.00038   0.00009   0.00047  -3.03881
   D26        3.11911   0.00000  -0.00006  -0.00007  -0.00013   3.11898
   D27        0.08386   0.00000   0.00026   0.00018   0.00044   0.08430
   D28       -0.00671   0.00000  -0.00002   0.00011   0.00009  -0.00661
   D29        3.13579   0.00001   0.00017   0.00017   0.00034   3.13613
   D30        3.12673   0.00000  -0.00018   0.00002  -0.00016   3.12657
   D31       -0.01396   0.00000   0.00000   0.00009   0.00009  -0.01387
   D32        0.00650   0.00000  -0.00003   0.00003   0.00000   0.00650
   D33        3.00091   0.00000  -0.00051  -0.00032  -0.00082   3.00009
   D34       -3.13602  -0.00001  -0.00022  -0.00003  -0.00025  -3.13627
   D35       -0.14161  -0.00001  -0.00069  -0.00038  -0.00108  -0.14269
   D36        0.27332   0.00000   0.00055  -0.00002   0.00054   0.27385
   D37        2.27241   0.00000   0.00034   0.00004   0.00038   2.27279
   D38       -1.04864   0.00001   0.00036   0.00011   0.00048  -1.04817
   D39       -2.71423   0.00000   0.00104   0.00034   0.00138  -2.71285
   D40       -0.71514   0.00000   0.00083   0.00040   0.00123  -0.71391
   D41        2.24699   0.00001   0.00085   0.00048   0.00132   2.24831
   D42       -1.06897   0.00000   0.00004   0.00036   0.00040  -1.06857
   D43        1.05835   0.00000   0.00008   0.00036   0.00044   1.05879
   D44        3.08998   0.00000   0.00009   0.00033   0.00042   3.09040
   D45        3.13979   0.00000   0.00001   0.00034   0.00035   3.14014
   D46       -1.01607   0.00000   0.00005   0.00034   0.00039  -1.01568
   D47        1.01556   0.00000   0.00006   0.00031   0.00037   1.01593
   D48        1.06336   0.00000   0.00008   0.00035   0.00042   1.06378
   D49       -3.09251   0.00000   0.00011   0.00035   0.00046  -3.09205
   D50       -1.06087   0.00000   0.00013   0.00031   0.00044  -1.06044
   D51        0.01898   0.00000  -0.00026   0.00009  -0.00017   0.01881
   D52       -3.11582   0.00000  -0.00005   0.00013   0.00009  -3.11573
   D53       -2.10680   0.00000  -0.00035   0.00013  -0.00021  -2.10702
   D54        1.04159   0.00000  -0.00013   0.00017   0.00004   1.04163
   D55        2.14244   0.00000  -0.00029   0.00012  -0.00017   2.14227
   D56       -0.99236   0.00000  -0.00008   0.00016   0.00009  -0.99227
   D57       -3.13531   0.00000   0.00013   0.00002   0.00015  -3.13515
   D58       -0.00946   0.00001   0.00028   0.00016   0.00044  -0.00902
   D59        0.00058   0.00000  -0.00005  -0.00001  -0.00006   0.00051
   D60        3.12642   0.00001   0.00010   0.00013   0.00023   3.12665
   D61        3.13205   0.00000  -0.00011  -0.00008  -0.00020   3.13185
   D62       -0.01972   0.00000  -0.00021  -0.00012  -0.00033  -0.02005
   D63       -0.00415   0.00000   0.00006  -0.00005   0.00001  -0.00414
   D64        3.12727   0.00000  -0.00003  -0.00009  -0.00012   3.12715
   D65        0.00321   0.00000   0.00002   0.00007   0.00010   0.00330
   D66        3.04944   0.00000   0.00015  -0.00016  -0.00002   3.04942
   D67       -3.12364   0.00000  -0.00012  -0.00006  -0.00018  -3.12382
   D68       -0.07741   0.00000   0.00000  -0.00030  -0.00029  -0.07770
   D69        0.00634   0.00000  -0.00005   0.00010   0.00005   0.00640
   D70       -3.13768   0.00000  -0.00021   0.00004  -0.00016  -3.13784
   D71       -3.12510   0.00000   0.00005   0.00014   0.00018  -3.12492
   D72        0.01406   0.00000  -0.00011   0.00008  -0.00004   0.01403
   D73       -0.00578   0.00000   0.00002  -0.00011  -0.00009  -0.00587
   D74       -3.01527   0.00000  -0.00014   0.00022   0.00009  -3.01518
   D75        3.13830   0.00000   0.00018  -0.00005   0.00013   3.13843
   D76        0.12881   0.00000   0.00003   0.00028   0.00031   0.12912
   D77       -0.21498   0.00000  -0.00061   0.00006  -0.00055  -0.21553
   D78       -2.21674   0.00001  -0.00040  -0.00004  -0.00044  -2.21718
   D79        1.10682   0.00000  -0.00035  -0.00003  -0.00038   1.10644
   D80        2.78851   0.00000  -0.00044  -0.00029  -0.00074   2.78777
   D81        0.78674   0.00001  -0.00024  -0.00039  -0.00062   0.78612
   D82       -2.17288   0.00000  -0.00018  -0.00038  -0.00056  -2.17345
   D83       -1.05722   0.00000  -0.00002   0.00000  -0.00002  -1.05724
   D84        3.09596   0.00000   0.00000   0.00001   0.00002   3.09597
   D85        1.07253   0.00000   0.00000   0.00002   0.00002   1.07255
   D86        1.06838   0.00000  -0.00002   0.00000  -0.00002   1.06835
   D87       -1.06164   0.00000   0.00000   0.00001   0.00001  -1.06162
   D88       -3.08507   0.00000   0.00000   0.00002   0.00002  -3.08504
   D89       -3.13854   0.00000  -0.00003   0.00000  -0.00003  -3.13857
   D90        1.01463   0.00000  -0.00001   0.00001   0.00001   1.01464
   D91       -1.00880   0.00000  -0.00001   0.00002   0.00002  -1.00878
   D92       -0.15235   0.00000  -0.00012  -0.00015  -0.00028  -0.15263
   D93        2.99667   0.00000  -0.00005   0.00000  -0.00005   2.99663
   D94        1.98035   0.00000  -0.00014  -0.00016  -0.00031   1.98005
   D95       -1.15381   0.00000  -0.00007  -0.00001  -0.00008  -1.15389
   D96       -2.28542   0.00000  -0.00016  -0.00018  -0.00034  -2.28576
   D97        0.86360   0.00000  -0.00009  -0.00002  -0.00011   0.86349
   D98       -3.13416   0.00000   0.00006   0.00002   0.00008  -3.13408
   D99        0.00808   0.00000   0.00008   0.00011   0.00020   0.00828
   D100       0.00093   0.00000   0.00000  -0.00012  -0.00012   0.00081
   D101      -3.14002   0.00000   0.00002  -0.00003   0.00000  -3.14002
   D102       3.13555   0.00000   0.00000  -0.00018  -0.00019   3.13536
   D103      -0.01402   0.00000  -0.00005  -0.00009  -0.00014  -0.01416
   D104      -0.00042   0.00000   0.00005  -0.00006  -0.00001  -0.00043
   D105       3.13320   0.00000   0.00000   0.00003   0.00004   3.13324
   D106      -0.00112   0.00000  -0.00005   0.00026   0.00021  -0.00091
   D107      -3.11429   0.00000   0.00001  -0.00006  -0.00005  -3.11434
   D108       3.13987   0.00000  -0.00007   0.00018   0.00011   3.13998
   D109       0.02670   0.00000  -0.00002  -0.00014  -0.00015   0.02654
   D110      -0.00027   0.00000  -0.00008   0.00023   0.00015  -0.00012
   D111       3.12810   0.00000   0.00002  -0.00001   0.00001   3.12811
   D112      -3.13387   0.00000  -0.00003   0.00013   0.00010  -3.13377
   D113      -0.00550   0.00000   0.00006  -0.00011  -0.00004  -0.00554
   D114       0.00084   0.00000   0.00008  -0.00030  -0.00022   0.00062
   D115       3.11580   0.00000   0.00002   0.00000   0.00002   3.11582
   D116      -3.12718   0.00000  -0.00002  -0.00005  -0.00008  -3.12725
   D117      -0.01222   0.00000  -0.00008   0.00024   0.00016  -0.01206
   D118      -1.61083  -0.00001  -0.00040   0.00008  -0.00032  -1.61115
   D119       1.17593   0.00001  -0.00015   0.00016   0.00001   1.17594
   D120       2.88580  -0.00002  -0.00138  -0.00107  -0.00245   2.88334
   D121       1.56328  -0.00001  -0.00033  -0.00028  -0.00062   1.56266
   D122      -1.93315   0.00001  -0.00008  -0.00021  -0.00028  -1.93343
   D123      -0.22327  -0.00002  -0.00131  -0.00144  -0.00275  -0.22602
   D124      -0.37951   0.00000  -0.00057  -0.00034  -0.00091  -0.38042
   D125       3.14062  -0.00002  -0.00086  -0.00042  -0.00128   3.13935
   D126       1.41953   0.00001   0.00038   0.00081   0.00119   1.42072
   D127       3.12862   0.00000  -0.00014   0.00027   0.00013   3.12875
   D128       0.36556  -0.00002  -0.00043   0.00019  -0.00024   0.36532
   D129      -1.35553   0.00001   0.00080   0.00142   0.00222  -1.35331
         Item               Value     Threshold  Converged?
 Maximum Force            0.000032     0.000450     YES
 RMS     Force            0.000007     0.000300     YES
 Maximum Displacement     0.002177     0.001800     NO 
 RMS     Displacement     0.000566     0.001200     YES
 Predicted change in Energy=-1.171778D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384218   -2.648136    3.075851
      2          6           0       -2.578352   -3.725446    2.310735
      3          6           0       -1.666153   -3.120545    1.277955
      4          6           0       -1.478639   -1.797932    0.926218
      5          7           0       -0.787660   -3.836594    0.448689
      6          6           0       -0.104369   -2.967840   -0.357993
      7          7           0       -0.508175   -1.713377   -0.093883
      8          6           0       -2.046015    4.208497    2.700645
      9          6           0       -1.013020    4.857412    1.747945
     10          6           0       -0.420176    3.853934    0.796548
     11          6           0       -0.682323    2.504625    0.659562
     12          7           0        0.564014    4.124611   -0.168450
     13          6           0        0.874385    2.976242   -0.845414
     14          7           0        0.125129    1.969302   -0.364786
     15          6           0        5.226609    0.279541    2.435483
     16          6           0        5.304215   -0.347473    1.028292
     17          6           0        3.992261   -0.347112    0.287054
     18          6           0        2.691959   -0.038605    0.664803
     19          7           0        3.897025   -0.715950   -1.063862
     20          6           0        2.597875   -0.631921   -1.474013
     21          7           0        1.841327   -0.221002   -0.437279
     22          1           0       -4.032930   -3.128000    3.815021
     23          1           0       -4.027289   -2.071102    2.399689
     24          1           0       -2.721668   -1.959937    3.614934
     25          1           0       -3.271458   -4.427791    1.826004
     26          1           0       -1.985339   -4.315397    3.024034
     27          1           0       -1.955799   -0.928531    1.344236
     28          1           0       -0.680164   -4.845887    0.441646
     29          1           0        0.634838   -3.264617   -1.083434
     30          1           0       -2.888547    3.777258    2.145956
     31          1           0       -2.452691    4.967239    3.376246
     32          1           0       -1.586643    3.427886    3.319408
     33          1           0       -1.493557    5.667236    1.180651
     34          1           0       -0.211520    5.323943    2.338168
     35          1           0       -1.371587    1.903824    1.227473
     36          1           0        0.976874    5.034877   -0.345347
     37          1           0        1.603841    2.911085   -1.635960
     38          1           0        4.912466    1.329492    2.391605
     39          1           0        4.531945   -0.268459    3.084063
     40          1           0        6.212533    0.246764    2.909246
     41          1           0        5.666578   -1.382571    1.112441
     42          1           0        6.051648    0.194149    0.430442
     43          1           0        2.329980    0.291093    1.623765
     44          1           0        4.678480   -0.995463   -1.648015
     45          1           0        2.256363   -0.850346   -2.473314
     46          8           0       -1.884016    0.361214   -1.025225
     47          1           0       -2.476651   -0.383096   -1.243392
     48          1           0       -2.202206    1.225088   -1.349383
     49         28           0       -0.020615    0.075799   -0.553689
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547714   0.000000
     3  C    2.531273   1.504874   0.000000
     4  C    2.995830   2.615639   1.381372   0.000000
     5  N    3.880273   2.585758   1.404336   2.204911   0.000000
     6  C    4.759296   3.717078   2.266896   2.215063   1.368341
     7  N    4.380937   3.757159   2.281004   1.410516   2.209197
     8  C    6.996069   7.961335   7.475507   6.288696   8.448565
     9  C    7.982428   8.742565   8.018434   6.722026   8.793441
    10  C    7.500511   8.024804   7.101237   5.751586   7.707157
    11  C    6.299970   6.718264   5.743942   4.383744   6.345599
    12  N    8.484345   8.811596   7.717385   6.359815   8.098684
    13  C    8.071285   8.172839   6.937856   5.609647   7.131048
    14  N    6.743458   6.848166   5.640376   4.293113   5.933242
    15  C    9.117439   8.773420   7.772427   7.180120   7.553897
    16  C    9.218156   8.671229   7.505884   6.936956   7.044207
    17  C    8.214897   7.660377   6.378986   5.695977   5.920326
    18  C    7.038659   6.639131   5.372844   4.534033   5.155500
    19  N    8.595758   7.897815   6.497318   5.833427   5.828594
    20  C    7.781504   7.119518   5.652302   4.872233   5.042674
    21  N    6.748286   6.274254   4.863311   3.920204   4.557304
    22  H    1.094290   2.176147   3.469639   4.079052   4.729278
    23  H    1.097134   2.200951   2.816839   2.956578   4.173555
    24  H    1.096905   2.199658   2.814710   2.966573   4.157804
    25  H    2.177614   1.099386   2.141554   3.307563   2.900993
    26  H    2.176995   1.099318   2.139706   3.315903   2.880293
    27  H    2.827705   3.023976   2.212062   1.076233   3.259354
    28  H    4.368187   2.889983   2.156013   3.187853   1.015026
    29  H    5.816571   4.696524   3.300223   3.264453   2.167501
    30  H    6.511227   7.510921   7.058850   5.878635   8.078688
    31  H    7.678015   8.758645   8.392480   7.260781   9.426049
    32  H    6.341028   7.291849   6.859723   5.748756   7.851884
    33  H    8.735662   9.522413   8.790015   7.469517   9.558078
    34  H    8.611865   9.353827   8.634199   7.370230   9.371100
    35  H    5.309192   5.858193   5.033250   3.715537   5.822361
    36  H    9.473775   9.820268   8.725344   7.371140   9.080038
    37  H    8.831014   8.781268   7.454148   6.183953   7.456287
    38  H    9.226304   9.037217   8.020055   7.264597   7.934407
    39  H    8.266109   7.943873   7.057821   6.566788   6.926398
    40  H   10.025259   9.665212   8.722016   8.201665   8.469407
    41  H    9.347381   8.654701   7.537698   7.159702   6.936857
    42  H   10.203545   9.663106   8.442152   7.805088   7.938726
    43  H    6.587843   6.379360   5.265732   4.399565   5.304553
    44  H    9.489643   8.705522   7.302851   6.721662   6.507448
    45  H    8.114273   7.384294   5.883193   5.138578   5.169320
    46  O    5.303358   5.320857   4.180281   2.938429   4.582140
    47  H    4.960840   4.879904   3.808901   2.775787   4.200295
    48  H    5.998475   6.168123   5.106348   3.852344   5.554694
    49  Ni   5.648646   5.403370   4.034766   2.797647   4.110954
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344058   0.000000
     8  C    8.038972   6.726286   0.000000
     9  C    8.154458   6.842694   1.547839   0.000000
    10  C    6.925987   5.638755   2.528764   1.504522   0.000000
    11  C    5.596188   4.288303   2.988119   2.613340   1.381348
    12  N    7.126396   5.936097   3.879560   2.587779   1.404677
    13  C    6.043811   4.946594   4.756230   3.718415   2.267658
    14  N    4.942478   3.746543   4.373183   3.755023   2.279889
    15  C    6.838736   6.577018   8.270312   7.769336   6.881030
    16  C    6.167729   6.075265   8.807922   8.216823   7.104518
    17  C    4.905780   4.718656   7.939758   7.367096   6.113752
    18  C    4.176838   3.690708   6.680638   6.234665   4.985439
    19  N    4.645472   4.619687   8.587282   7.942114   6.556157
    20  C    3.742210   3.566770   7.900830   7.317947   5.864040
    21  N    3.367066   2.804507   6.676710   6.221960   4.820978
    22  H    5.733523   5.450192   7.682048   8.784046   8.420841
    23  H    4.878345   4.327821   6.591615   7.583857   7.119507
    24  H    4.863154   4.326160   6.272321   7.271957   6.858662
    25  H    4.114822   4.323164   8.766537   9.556235   8.819102
    26  H    4.097812   4.321335   8.530243   9.312048   8.611005
    27  H    3.237925   2.186271   5.313853   5.876133   5.052728
    28  H    2.120855   3.182608   9.431357   9.796491   8.710938
    29  H    1.077389   2.166111   8.795093   8.757825   7.437819
    30  H    7.714776   6.389845   1.097045   2.200624   2.814185
    31  H    9.078801   7.775189   1.094309   2.176253   3.467767
    32  H    7.525007   6.264681   1.096925   2.200474   2.811936
    33  H    8.880417   7.554393   2.177960   1.099342   2.141902
    34  H    8.719772   7.451627   2.177379   1.099280   2.140340
    35  H    5.277562   3.946594   2.817198   3.020454   2.212195
    36  H    8.075440   6.914299   4.370221   2.893622   2.156456
    37  H    6.254034   5.312650   5.814711   4.699677   3.301924
    38  H    7.155137   6.694778   7.536885   6.926175   6.111799
    39  H    6.374152   6.131064   7.966160   7.668533   6.837423
    40  H    7.804600   7.617667   9.162011   8.649584   7.840153
    41  H    6.162717   6.300177   9.657460   9.162876   8.035506
    42  H    6.965368   6.851631   9.318849   8.566876   7.443961
    43  H    4.524827   3.875995   5.971185   5.660595   4.576186
    44  H    5.331985   5.461878   9.550438   8.842050   7.449082
    45  H    3.812010   3.748224   8.418563   7.815779   6.323457
    46  O    3.833398   2.657867   5.358165   5.353961   4.202473
    47  H    3.618364   2.639301   6.068245   6.209125   5.132530
    48  H    4.792120   3.616710   5.032679   4.919491   3.832947
    49  Ni   3.051074   1.910572   5.636677   5.398723   4.032008
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205292   0.000000
    13  C    2.216013   1.368708   0.000000
    14  N    1.409907   2.208285   1.343992   0.000000
    15  C    6.558992   6.580640   6.080981   6.059860   0.000000
    16  C    6.641465   6.625800   5.846473   5.842178   1.542516
    17  C    5.488433   5.653023   4.695563   4.554709   2.555789
    18  C    4.225378   4.749192   3.830617   3.417654   3.108211
    19  N    5.857706   5.944894   4.776647   4.682573   3.873527
    20  C    5.014953   5.335324   4.047764   3.756490   4.798455
    21  N    3.873101   4.537417   3.365103   2.783527   4.468047
    22  H    7.273923   9.465744   9.113900   7.793763   9.962606
    23  H    5.929091   8.127869   7.748083   6.419483   9.547850
    24  H    5.729350   7.882348   7.562550   6.275456   8.341550
    25  H    7.491501   9.582916   8.896302   7.566979   9.733837
    26  H    7.334936   9.376828   8.736055   7.445511   8.571584
    27  H    3.725194   5.845675   5.296391   3.955812   7.364593
    28  H    7.353742   9.076896   8.078295   6.909822   8.070649
    29  H    6.169043   7.445999   6.249989   5.307558   6.784408
    30  H    2.948964   4.171008   4.873354   4.319118   8.841584
    31  H    4.071738   4.730264   5.732008   5.443170   9.046059
    32  H    2.957193   4.156429   4.858640   4.316355   7.557367
    33  H    3.306319   2.904025   4.117467   4.322411   8.704165
    34  H    3.314805   2.884958   4.101961   4.321216   7.418134
    35  H    1.076368   3.259915   3.239032   2.186261   6.901723
    36  H    3.188253   1.015052   2.120978   3.181760   6.957477
    37  H    3.265145   2.169671   1.077643   2.165508   6.051952
    38  H    5.973489   5.768501   5.431038   5.561083   1.096818
    39  H    6.384104   6.754434   6.272688   6.026787   1.097049
    40  H    7.595923   7.511037   7.074132   7.123406   1.094336
    41  H    7.458146   7.616161   6.767390   6.642659   2.169477
    42  H    7.123002   6.776528   6.014307   6.237562   2.169833
    43  H    3.860489   4.585469   3.927546   3.410584   3.008236
    44  H    6.805419   6.732986   5.557854   5.582966   4.312892
    45  H    5.450378   5.738174   4.382088   4.115636   5.847675
    46  O    2.979393   4.570566   3.805191   2.656839   7.908486
    47  H    3.896123   5.542613   4.761615   3.615935   8.562325
    48  H    2.825441   4.177776   3.575743   2.634345   8.390862
    49  Ni   2.794464   4.108902   3.049377   1.908476   6.042352
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506870   0.000000
    18  C    2.655448   1.388760   0.000000
    19  N    2.548150   1.403598   2.213428   0.000000
    20  C    3.696852   2.264241   2.221578   1.364946   0.000000
    21  N    3.762378   2.273121   1.404076   2.205329   1.347604
    22  H   10.133088   9.196933   8.043157   9.617987   8.841485
    23  H    9.587940   8.470451   7.231125   8.753707   7.808303
    24  H    8.585193   7.665039   6.457720   8.200349   7.480544
    25  H    9.530347   8.472421   7.495044   8.574161   7.729671
    26  H    8.536100   7.679196   6.762695   8.016803   7.403126
    27  H    7.290078   6.069192   4.780716   6.332430   5.363436
    28  H    7.509506   6.488022   5.876307   6.346148   5.672107
    29  H    5.896795   4.654284   4.206570   4.139801   3.307137
    30  H    9.240342   8.234771   6.920742   8.748477   7.914914
    31  H    9.691678   8.906336   7.673188   9.608959   8.965702
    32  H    8.184526   7.387147   6.113094   8.151997   7.547788
    33  H    9.077975   8.189328   7.095158   8.651086   7.966582
    34  H    8.018981   7.351170   6.323548   8.058180   7.609056
    35  H    7.048003   5.892534   4.538946   6.314405   5.429977
    36  H    7.041481   6.201475   5.449967   6.489650   6.001177
    37  H    5.604391   4.474190   3.895918   4.329131   3.683370
    38  H    2.196430   2.843750   3.127969   4.141885   4.914009
    39  H    2.197462   2.849685   3.048147   4.220030   4.964755
    40  H    2.171669   3.486859   4.184902   4.698296   5.748983
    41  H    1.099917   2.134662   3.294691   2.883054   4.082911
    42  H    1.099744   2.134151   3.375886   2.775540   4.029627
    43  H    3.099747   2.226495   1.076725   3.270032   3.243447
    44  H    2.823837   2.153079   3.195460   1.014905   2.119282
    45  H    4.669425   3.299427   3.270542   2.167115   1.078398
    46  O    7.509316   6.062543   4.894445   5.880664   4.612490
    47  H    8.105781   6.647584   5.520363   6.384886   5.085853
    48  H    8.029485   6.597056   5.441205   6.407010   5.148280
    49  Ni   5.570964   4.121756   2.975881   4.029274   2.864324
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.812783   0.000000
    23  H    6.775832   1.766417   0.000000
    24  H    6.345489   1.767432   1.787127   0.000000
    25  H    6.997149   2.495092   2.540546   3.097231   0.000000
    26  H    6.586967   2.495636   3.097778   2.537624   1.761252
    27  H    4.253534   3.906011   2.590468   2.608912   3.769335
    28  H    5.340410   5.056861   4.768293   4.750390   2.967501
    29  H    3.337173   6.767687   5.940711   5.919711   5.007689
    30  H    6.710507   7.195692   5.963592   5.924622   8.220208
    31  H    7.739471   8.259696   7.278136   6.936503   9.557207
    32  H    6.259238   7.014955   6.086173   5.514005   8.171935
    33  H    6.957765   9.525991   8.233331   8.099861  10.270686
    34  H    6.531746   9.392530   8.321693   7.809345  10.233369
    35  H    4.196320   6.252792   4.922081   4.738284   6.637552
    36  H    5.327288  10.442192   9.114374   8.848189  10.597414
    37  H    3.362024   9.897319   8.533362   8.367123   9.466405
    38  H    4.454045  10.095319   9.564692   8.402195  10.022117
    39  H    4.431877   9.059159   8.773733   7.467116   8.931733
    40  H    5.524987  10.824924  10.511237   9.229705  10.628780
    41  H    4.287590  10.219145   9.803170   8.772599   9.469479
    42  H    4.318807  11.144091  10.516381   9.578734  10.499059
    43  H    2.179203   7.548405   6.826191   5.878012   7.326996
    44  H    3.180426  10.501482   9.660813   9.131868   9.330123
    45  H    2.171122   9.180745   8.044917   7.942213   7.863782
    46  O    3.816128   6.341957   4.715911   5.255518   5.743611
    47  H    4.395568   5.961883   4.304170   5.113686   5.139306
    48  H    4.390133   6.997999   5.315199   5.921036   6.571257
    49  Ni   1.889039   6.741560   5.420799   5.368177   6.042619
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.780669   0.000000
    28  H    2.941705   4.217534   0.000000
    29  H    4.984051   4.249974   2.560374   0.000000
    30  H    8.190109   4.863869   9.063127   8.510653   0.000000
    31  H    9.301065   6.255882  10.394767   9.858247   1.766250
    32  H    7.759165   4.797494   8.806733   8.313218   1.787178
    33  H   10.163311   6.613968  10.570407   9.456963   2.539652
    34  H    9.825158   6.566874  10.355765   9.283698   3.097685
    35  H    6.502541   2.894334   6.830388   6.006565   2.579638
    36  H   10.370876   6.856930  10.049609   8.339266   4.767566
    37  H    9.317714   6.024553   8.348876   6.275631   5.935882
    38  H    8.935573   7.305389   8.556586   7.174945   8.179713
    39  H    7.671787   6.749334   7.423025   6.444567   8.503621
    40  H    9.382516   8.399537   8.918151   7.705970   9.791663
    41  H    8.414719   7.639405   7.261244   5.803652  10.044011
    42  H    9.573709   8.137237   8.409482   6.602781   9.783085
    43  H    6.465484   4.464696   6.070168   4.779697   6.297543
    44  H    8.789567   7.278165   6.921525   4.671065   9.717663
    45  H    7.760120   5.685254   5.751916   3.223324   8.320005
    46  O    6.186877   2.698691   5.542100   4.415276   4.768106
    47  H    5.823685   2.695292   5.097374   4.243832   5.381996
    48  H    7.061925   3.457509   6.510079   5.317612   4.382013
    49  Ni   5.995236   2.890628   5.064454   3.445088   5.404990
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.767166   0.000000
    33  H    2.496112   3.098006   0.000000
    34  H    2.495534   2.539454   1.761055   0.000000
    35  H    3.894935   2.597153   3.765679   3.778440   0.000000
    36  H    5.061299   4.752313   2.971797   2.949084   4.218119
    37  H    6.767971   5.916244   5.012338   4.991103   4.250528
    38  H    8.273346   6.892205   7.830681   6.497209   6.416727
    39  H    8.734016   7.152306   8.669609   7.371009   6.558768
    40  H    9.878617   8.432966   9.578798   8.208065   7.943116
    41  H   10.553077   8.978888  10.048481   9.001765   7.768488
    42  H   10.187439   8.783318   9.351342   8.317540   7.659156
    43  H    6.914583   5.296660   6.612011   5.683236   4.057036
    44  H   10.566485   9.137454   9.512462   8.929537   7.299151
    45  H    9.499307   8.162573   8.360158   8.207475   5.868842
    46  O    6.396234   5.326232   5.759533   6.224013   2.777927
    47  H    7.068784   6.011226   6.591584   7.108353   3.543493
    48  H    6.033077   5.198928   5.161002   5.861866   2.791200
    49  Ni   6.729455   5.356287   6.036693   5.995189   2.887792
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563057   0.000000
    38  H    6.058850   5.446991   0.000000
    39  H    7.247396   6.400149   1.782622   0.000000
    40  H    7.805801   6.999825   1.769301   1.766463   0.000000
    41  H    8.080972   6.518821   3.091963   2.532969   2.486224
    42  H    7.056048   5.606669   2.536317   3.092767   2.484577
    43  H    5.311476   4.244695   2.887402   2.700782   4.090067
    44  H    7.194708   4.971384   4.666765   4.789840   4.966394
    45  H    6.387581   3.908364   5.956007   6.033350   6.769556
    46  O    5.521780   4.363483   7.668406   7.645083   9.002625
    47  H    6.487507   5.258911   8.411017   8.237744   9.651064
    48  H    5.062523   4.172614   8.038934   8.199690   9.481607
    49  Ni   5.062691   3.442239   5.880629   5.837599   7.132551
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760526   0.000000
    43  H    3.767691   3.909505   0.000000
    44  H    2.957416   2.760570   4.227910   0.000000
    45  H    4.976995   4.891519   4.253747   2.562972   0.000000
    46  O    8.038773   8.069797   4.977933   6.730140   4.550558
    47  H    8.535870   8.710155   5.637270   7.192677   4.912479
    48  H    8.647441   8.506275   5.500242   7.236287   5.044748
    49  Ni   6.103032   6.152633   3.211379   4.942332   3.118868
                   46         47         48         49
    46  O    0.000000
    47  H    0.976120   0.000000
    48  H    0.976013   1.634873   0.000000
    49  Ni   1.943211   2.591985   2.591010   0.000000
 Stoichiometry    C15H26N6NiO(2+)
 Framework group  C1[X(C15H26N6NiO)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.609427    1.980123    1.888198
      2          6           0       -5.004867    0.607102    1.293339
      3          6           0       -3.907110    0.021380    0.446873
      4          6           0       -2.663489    0.532293    0.129758
      5          7           0       -3.954508   -1.224598   -0.199232
      6          6           0       -2.780618   -1.441905   -0.867901
      7          7           0       -1.971820   -0.383169   -0.690655
      8          6           0        1.892107    4.559212    1.735425
      9          6           0        3.083719    3.910924    0.990046
     10          6           0        2.654120    2.723641    0.171883
     11          6           0        1.396009    2.181401   -0.004908
     12          7           0        3.503742    1.907222   -0.592787
     13          6           0        2.774217    0.917197   -1.193624
     14          7           0        1.481093    1.061250   -0.856882
     15          6           0        2.527709   -3.609719    2.859103
     16          6           0        2.181855   -4.240651    1.494675
     17          6           0        1.550856   -3.279626    0.520545
     18          6           0        1.074626   -1.981132    0.646134
     19          7           0        1.323117   -3.618530   -0.822349
     20          6           0        0.736641   -2.569446   -1.469300
     21          7           0        0.573392   -1.557052   -0.594974
     22          1           0       -5.432205    2.370310    2.495043
     23          1           0       -4.404565    2.715804    1.100475
     24          1           0       -3.729981    1.896637    2.538434
     25          1           0       -5.917896    0.716705    0.690832
     26          1           0       -5.251060   -0.088501    2.108217
     27          1           0       -2.231874    1.465956    0.446399
     28          1           0       -4.742038   -1.864702   -0.180808
     29          1           0       -2.561542   -2.327982   -1.440300
     30          1           0        1.132975    4.928443    1.034787
     31          1           0        2.243536    5.415722    2.318863
     32          1           0        1.423679    3.854440    2.433363
     33          1           0        3.560226    4.657275    0.338545
     34          1           0        3.846926    3.600385    1.717712
     35          1           0        0.466909    2.511593    0.426734
     36          1           0        4.505542    2.035778   -0.693787
     37          1           0        3.188570    0.155071   -1.832990
     38          1           0        3.243423   -2.785567    2.751697
     39          1           0        1.632052   -3.233381    3.368697
     40          1           0        2.982823   -4.362971    3.509529
     41          1           0        1.500515   -5.089933    1.650605
     42          1           0        3.095507   -4.655769    1.044839
     43          1           0        1.062660   -1.350104    1.518486
     44          1           0        1.565476   -4.507350   -1.248134
     45          1           0        0.468327   -2.567448   -2.513784
     46          8           0       -0.880011    1.731438   -1.874145
     47          1           0       -1.800442    1.778125   -2.195763
     48          1           0       -0.294935    2.412592   -2.256658
     49         28           0       -0.165561    0.118098   -1.060042
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2046567      0.1805529      0.1213713
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       91 beta electrons
       nuclear repulsion energy      2236.2780709666 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13279 LenP2D=   52546.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.43D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Ni_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000005   -0.000022    0.000033 Ang=   0.00 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1159.76613955     A.U. after   10 cycles
            NFock= 10  Conv=0.65D-08     -V/T= 2.0636
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13279 LenP2D=   52546.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000001618    0.000010768    0.000003659
      3        6           0.000019121   -0.000005483    0.000013130
      4        6          -0.000017687    0.000001238   -0.000014017
      5        7          -0.000018956   -0.000001748   -0.000001371
      6        6           0.000004379    0.000010198    0.000003411
      7        7           0.000009877   -0.000002177   -0.000008615
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000001202   -0.000013426   -0.000002354
     10        6           0.000001297   -0.000002053   -0.000010240
     11        6          -0.000001576    0.000006047    0.000010347
     12        7          -0.000005175    0.000006752    0.000017011
     13        6          -0.000004193   -0.000011140   -0.000018651
     14        7          -0.000007467    0.000003496    0.000004447
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000000764   -0.000002978   -0.000002016
     17        6          -0.000004562    0.000001206    0.000012074
     18        6           0.000007149    0.000014123   -0.000011870
     19        7          -0.000000815   -0.000008153   -0.000007007
     20        6           0.000000023   -0.000001730    0.000004600
     21        7           0.000004987    0.000046262    0.000017943
     22        1          -0.000000089    0.000000491    0.000001095
     23        1          -0.000000825    0.000001640   -0.000001553
     24        1           0.000000901    0.000001919    0.000000657
     25        1          -0.000004154    0.000000440   -0.000001651
     26        1          -0.000002079   -0.000006302   -0.000000605
     27        1           0.000000517    0.000002016    0.000002813
     28        1           0.000004343   -0.000000867   -0.000000469
     29        1          -0.000000859   -0.000004963   -0.000003141
     30        1          -0.000012992   -0.000006483   -0.000007203
     31        1          -0.000000737    0.000002337   -0.000002346
     32        1           0.000006767   -0.000011820    0.000004622
     33        1          -0.000006755    0.000013765   -0.000007211
     34        1           0.000012856    0.000006171    0.000009218
     35        1          -0.000002559   -0.000002843   -0.000000347
     36        1           0.000000879   -0.000000199   -0.000003246
     37        1           0.000004239    0.000001939    0.000001184
     38        1           0.000000221    0.000000291    0.000000982
     39        1          -0.000000331    0.000000285    0.000000217
     40        1           0.000000173    0.000000166   -0.000000058
     41        1          -0.000000512   -0.000001455   -0.000000917
     42        1          -0.000000379    0.000000704   -0.000000016
     43        1          -0.000000381    0.000003667   -0.000000287
     44        1           0.000001118   -0.000000264    0.000001533
     45        1           0.000000807    0.000008600   -0.000002299
     46        8           0.000048460    0.000022620    0.000009566
     47        1          -0.000011453    0.000002120   -0.000000985
     48        1          -0.000002657    0.000016057    0.000002709
     49       28          -0.000028077   -0.000104275   -0.000015829
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000104275 RMS     0.000012534

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000029686 RMS     0.000004635
 Search for a local minimum.
 Step number  29 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   17   18   19   20   21
                                                     22   23   24   25   26
                                                     27   28   29
 DE= -2.26D-07 DEPred=-1.17D-07 R= 1.93D+00
 Trust test= 1.93D+00 RLast= 6.61D-03 DXMaxT set to 3.00D+00
 ITU=  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00142   0.00170   0.00230   0.00234   0.00242
     Eigenvalues ---    0.00300   0.00428   0.00657   0.00734   0.01080
     Eigenvalues ---    0.01267   0.01379   0.01423   0.01486   0.01558
     Eigenvalues ---    0.01649   0.01768   0.01835   0.01865   0.01900
     Eigenvalues ---    0.01971   0.02043   0.02061   0.02191   0.02231
     Eigenvalues ---    0.02261   0.02371   0.02470   0.03381   0.03804
     Eigenvalues ---    0.03975   0.04119   0.04248   0.04425   0.04545
     Eigenvalues ---    0.04779   0.05266   0.05304   0.05313   0.05377
     Eigenvalues ---    0.05391   0.05461   0.05574   0.05592   0.05629
     Eigenvalues ---    0.05934   0.07847   0.09310   0.09363   0.09594
     Eigenvalues ---    0.10560   0.11422   0.12096   0.12638   0.12797
     Eigenvalues ---    0.13034   0.13187   0.14201   0.15775   0.15932
     Eigenvalues ---    0.15984   0.15994   0.15998   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16002   0.16003   0.16006   0.16011
     Eigenvalues ---    0.16025   0.16033   0.16076   0.16088   0.16100
     Eigenvalues ---    0.16160   0.16308   0.17447   0.21033   0.22154
     Eigenvalues ---    0.22671   0.22847   0.22881   0.23277   0.23655
     Eigenvalues ---    0.23715   0.24367   0.24784   0.25214   0.25282
     Eigenvalues ---    0.25811   0.27505   0.27971   0.28068   0.31775
     Eigenvalues ---    0.32193   0.32328   0.33711   0.33717   0.33755
     Eigenvalues ---    0.33842   0.33870   0.34017   0.34021   0.34026
     Eigenvalues ---    0.34081   0.34127   0.34183   0.34238   0.34264
     Eigenvalues ---    0.34411   0.35676   0.36075   0.36198   0.36290
     Eigenvalues ---    0.36332   0.36362   0.37445   0.38999   0.39600
     Eigenvalues ---    0.40566   0.42652   0.42857   0.43082   0.45279
     Eigenvalues ---    0.45423   0.45569   0.45573   0.45633   0.45984
     Eigenvalues ---    0.49482   0.49909   0.50348   0.53133   0.53946
     Eigenvalues ---    0.54528   0.54768   0.568451000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    29   28   27   26   25
 RFO step:  Lambda=-1.83204441D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.10516    0.29966   -0.63204    0.16523    0.06198
 Iteration  1 RMS(Cart)=  0.00056978 RMS(Int)=  0.00000022
 Iteration  2 RMS(Cart)=  0.00000037 RMS(Int)=  0.00000015
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39524   0.00000   0.00000   0.00000   0.00000  -6.39524
    Y1       -5.00425   0.00001   0.00000   0.00000   0.00000  -5.00425
    Z1        5.81252   0.00000   0.00000   0.00000   0.00000   5.81252
    X8       -3.86641   0.00000   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95291  -0.00001   0.00000   0.00000   0.00000   7.95291
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87686   0.00000   0.00000   0.00000   0.00000   9.87686
   Y15        0.52826   0.00000   0.00000   0.00000   0.00000   0.52826
   Z15        4.60240   0.00000   0.00000   0.00000   0.00000   4.60240
    R1        2.92476   0.00000   0.00000  -0.00002  -0.00002   2.92473
    R2        2.06791   0.00000   0.00000   0.00000   0.00000   2.06791
    R3        2.07328   0.00000   0.00001   0.00000   0.00001   2.07329
    R4        2.07285   0.00000   0.00000   0.00000   0.00001   2.07286
    R5        2.84380   0.00000   0.00000   0.00000   0.00000   2.84380
    R6        2.07754   0.00000   0.00001   0.00001   0.00001   2.07755
    R7        2.07741   0.00000   0.00000   0.00001   0.00000   2.07741
    R8        2.61041   0.00000   0.00000   0.00000   0.00000   2.61041
    R9        2.65381   0.00000  -0.00001   0.00000  -0.00001   2.65380
   R10        2.66549   0.00001   0.00003   0.00001   0.00004   2.66553
   R11        2.03379   0.00000   0.00000   0.00001   0.00000   2.03379
   R12        2.58579   0.00001   0.00003   0.00000   0.00003   2.58582
   R13        1.91812   0.00000   0.00000   0.00000   0.00000   1.91812
   R14        2.53990   0.00000  -0.00005   0.00001  -0.00005   2.53985
   R15        2.03597   0.00000   0.00000   0.00000   0.00001   2.03598
   R16        3.61046   0.00000  -0.00009   0.00000  -0.00009   3.61037
   R17        2.92499   0.00000  -0.00002  -0.00001  -0.00003   2.92497
   R18        2.07311   0.00002   0.00000   0.00002   0.00002   2.07313
   R19        2.06794   0.00000   0.00001   0.00000   0.00001   2.06795
   R20        2.07289   0.00001   0.00001   0.00002   0.00003   2.07291
   R21        2.84314   0.00000   0.00002   0.00000   0.00002   2.84316
   R22        2.07746   0.00002   0.00000   0.00002   0.00002   2.07747
   R23        2.07734   0.00002   0.00001   0.00002   0.00003   2.07737
   R24        2.61037   0.00000   0.00001   0.00000   0.00001   2.61038
   R25        2.65445  -0.00001  -0.00004  -0.00001  -0.00005   2.65440
   R26        2.66434   0.00001   0.00001   0.00002   0.00003   2.66436
   R27        2.03404   0.00000   0.00000   0.00000   0.00000   2.03404
   R28        2.58648   0.00001   0.00002   0.00001   0.00003   2.58652
   R29        1.91817   0.00000   0.00000   0.00000   0.00000   1.91817
   R30        2.53978   0.00000  -0.00001  -0.00001  -0.00001   2.53976
   R31        2.03645   0.00000   0.00000   0.00000   0.00000   2.03645
   R32        3.60650   0.00000   0.00003   0.00004   0.00007   3.60656
   R33        2.91493   0.00000  -0.00001   0.00000  -0.00001   2.91492
   R34        2.07269   0.00000   0.00000   0.00000   0.00000   2.07269
   R35        2.07312   0.00000   0.00000   0.00000   0.00000   2.07312
   R36        2.06800   0.00000   0.00000   0.00000   0.00000   2.06800
   R37        2.84757   0.00000   0.00001   0.00000   0.00001   2.84758
   R38        2.07854   0.00000   0.00000   0.00000   0.00001   2.07855
   R39        2.07821   0.00000   0.00000   0.00000   0.00000   2.07821
   R40        2.62438   0.00000  -0.00001   0.00000  -0.00001   2.62437
   R41        2.65242   0.00000   0.00001   0.00001   0.00002   2.65243
   R42        2.65332   0.00000   0.00002   0.00000   0.00003   2.65334
   R43        2.03472   0.00000   0.00000   0.00000   0.00000   2.03472
   R44        2.57937   0.00000  -0.00001  -0.00001  -0.00002   2.57936
   R45        1.91789   0.00000   0.00000   0.00000   0.00000   1.91789
   R46        2.54660   0.00000  -0.00001   0.00000  -0.00001   2.54659
   R47        2.03788   0.00000   0.00000   0.00000   0.00000   2.03788
   R48        3.56977   0.00000   0.00003   0.00002   0.00005   3.56981
   R49        1.84460   0.00001   0.00000   0.00001   0.00001   1.84461
   R50        1.84440   0.00001  -0.00004   0.00002  -0.00002   1.84438
   R51        3.67214  -0.00003   0.00022  -0.00018   0.00004   3.67218
    A1        1.91490   0.00000   0.00000   0.00000   0.00000   1.91490
    A2        1.94617   0.00000   0.00002  -0.00001   0.00001   1.94618
    A3        1.94461   0.00000   0.00000   0.00000   0.00000   1.94460
    A4        1.87492   0.00000  -0.00001   0.00000  -0.00001   1.87492
    A5        1.87678   0.00000  -0.00001   0.00001  -0.00001   1.87677
    A6        1.90386   0.00000   0.00001   0.00000   0.00001   1.90387
    A7        1.95530   0.00001   0.00003   0.00000   0.00003   1.95533
    A8        1.91175   0.00000  -0.00001  -0.00001  -0.00002   1.91173
    A9        1.91098   0.00000   0.00000   0.00001   0.00001   1.91099
   A10        1.91384   0.00000  -0.00005  -0.00001  -0.00005   1.91379
   A11        1.91137   0.00000   0.00004   0.00001   0.00005   1.91142
   A12        1.85806   0.00000  -0.00002  -0.00001  -0.00002   1.85804
   A13        2.26776   0.00000  -0.00003   0.00000  -0.00003   2.26774
   A14        2.18890   0.00000   0.00003   0.00000   0.00003   2.18893
   A15        1.82649   0.00000   0.00000   0.00001   0.00001   1.82650
   A16        1.91234   0.00000   0.00000  -0.00001  -0.00001   1.91233
   A17        2.23239   0.00000  -0.00002   0.00001  -0.00002   2.23237
   A18        2.13829   0.00000   0.00002   0.00000   0.00002   2.13831
   A19        1.91429   0.00000  -0.00001   0.00000  -0.00001   1.91428
   A20        2.18628   0.00000   0.00002   0.00002   0.00004   2.18632
   A21        2.18259   0.00000  -0.00002  -0.00002  -0.00003   2.18256
   A22        1.90361   0.00000   0.00001  -0.00001   0.00001   1.90362
   A23        2.17084   0.00000  -0.00004  -0.00001  -0.00005   2.17079
   A24        2.20874   0.00000   0.00002   0.00002   0.00004   2.20878
   A25        1.86802   0.00000  -0.00001   0.00001   0.00000   1.86803
   A26        1.98861  -0.00001  -0.00013  -0.00001  -0.00014   1.98847
   A27        2.41897   0.00001   0.00010   0.00000   0.00010   2.41907
   A28        1.94565   0.00000   0.00002   0.00000   0.00002   1.94567
   A29        1.91488   0.00000   0.00001  -0.00001  -0.00001   1.91487
   A30        1.94557   0.00000   0.00003  -0.00002   0.00001   1.94558
   A31        1.87475   0.00000   0.00000   0.00001   0.00001   1.87477
   A32        1.90403   0.00000  -0.00002   0.00000  -0.00002   1.90402
   A33        1.87632   0.00000  -0.00004   0.00002  -0.00002   1.87630
   A34        1.95257  -0.00001   0.00002  -0.00002   0.00000   1.95258
   A35        1.91211   0.00000   0.00005  -0.00003   0.00002   1.91213
   A36        1.91139   0.00000  -0.00001   0.00001   0.00000   1.91139
   A37        1.91479   0.00000   0.00000   0.00001   0.00001   1.91480
   A38        1.91270   0.00000  -0.00005   0.00002  -0.00002   1.91268
   A39        1.85786   0.00000  -0.00001   0.00000  -0.00001   1.85785
   A40        2.26456   0.00000  -0.00009   0.00002  -0.00007   2.26449
   A41        2.19196   0.00000   0.00006  -0.00002   0.00005   2.19201
   A42        1.82665   0.00000   0.00002   0.00000   0.00002   1.82666
   A43        1.91160   0.00000  -0.00003   0.00000  -0.00002   1.91158
   A44        2.23246   0.00000   0.00002   0.00000   0.00002   2.23248
   A45        2.13902   0.00000   0.00001  -0.00001   0.00000   2.13902
   A46        1.91452   0.00000   0.00000   0.00001   0.00001   1.91452
   A47        2.18647   0.00000   0.00004   0.00000   0.00004   2.18652
   A48        2.18215   0.00000  -0.00004  -0.00001  -0.00005   2.18210
   A49        1.90214   0.00000  -0.00001   0.00000  -0.00001   1.90213
   A50        2.17373   0.00000   0.00000  -0.00001  -0.00001   2.17371
   A51        2.20732   0.00000   0.00001   0.00001   0.00002   2.20734
   A52        1.86986   0.00000   0.00001  -0.00001   0.00001   1.86987
   A53        1.98765   0.00001  -0.00006   0.00005  -0.00001   1.98764
   A54        2.41964  -0.00001   0.00006  -0.00006   0.00000   2.41964
   A55        1.94661   0.00000   0.00002   0.00000   0.00002   1.94663
   A56        1.94781   0.00000  -0.00001   0.00000   0.00000   1.94781
   A57        1.91499   0.00000  -0.00001   0.00000  -0.00001   1.91499
   A58        1.89702   0.00000   0.00000   0.00000  -0.00001   1.89701
   A59        1.87972   0.00000   0.00000   0.00000   0.00000   1.87971
   A60        1.87504   0.00000   0.00000   0.00000   0.00000   1.87504
   A61        1.98761   0.00000   0.00003   0.00001   0.00004   1.98765
   A62        1.90637   0.00000  -0.00001   0.00000   0.00000   1.90637
   A63        1.90703   0.00000   0.00001   0.00000   0.00000   1.90703
   A64        1.90148   0.00000  -0.00002  -0.00001  -0.00003   1.90145
   A65        1.90096   0.00000  -0.00001   0.00000  -0.00001   1.90095
   A66        1.85580   0.00000   0.00000   0.00000   0.00000   1.85580
   A67        2.32053   0.00001   0.00002   0.00003   0.00006   2.32059
   A68        2.13229  -0.00001  -0.00003  -0.00003  -0.00006   2.13223
   A69        1.83034   0.00000   0.00001   0.00000   0.00000   1.83035
   A70        1.90168   0.00000  -0.00001   0.00000  -0.00001   1.90168
   A71        2.24599   0.00000   0.00002   0.00000   0.00002   2.24600
   A72        2.13551   0.00000  -0.00001   0.00000  -0.00001   2.13550
   A73        1.91518   0.00000  -0.00001   0.00001   0.00000   1.91517
   A74        2.18230   0.00000  -0.00001  -0.00001  -0.00002   2.18228
   A75        2.18568   0.00000   0.00001   0.00000   0.00002   2.18570
   A76        1.89858   0.00000   0.00001  -0.00001   0.00001   1.89858
   A77        2.17414   0.00000   0.00001   0.00000   0.00001   2.17415
   A78        2.21038   0.00000  -0.00003   0.00000  -0.00002   2.21036
   A79        1.87900   0.00000  -0.00001   0.00001   0.00000   1.87900
   A80        2.24606   0.00001  -0.00010   0.00005  -0.00005   2.24600
   A81        2.15778  -0.00001   0.00011  -0.00005   0.00005   2.15783
   A82        1.98531   0.00000  -0.00002  -0.00003  -0.00005   1.98526
   A83        2.12285   0.00002   0.00016   0.00002   0.00018   2.12302
   A84        2.12142  -0.00001  -0.00022  -0.00005  -0.00027   2.12114
   A85        2.75126   0.00000   0.00021  -0.00001   0.00020   2.75145
   A86        1.66048   0.00000  -0.00007   0.00014   0.00007   1.66055
   A87        1.52201   0.00000   0.00014   0.00004   0.00018   1.52219
   A88        1.64538   0.00000  -0.00005  -0.00010  -0.00016   1.64522
   A89        1.52230   0.00000  -0.00007  -0.00012  -0.00019   1.52211
   A90        2.95805   0.00001   0.00006   0.00010   0.00016   2.95821
    D1       -3.14148   0.00000   0.00000   0.00004   0.00004  -3.14144
    D2        1.01398   0.00000   0.00004   0.00005   0.00010   1.01408
    D3       -1.01743   0.00000   0.00007   0.00006   0.00013  -1.01730
    D4        1.06668   0.00000   0.00000   0.00004   0.00004   1.06672
    D5       -1.06105   0.00000   0.00005   0.00005   0.00010  -1.06094
    D6       -3.09245   0.00000   0.00008   0.00006   0.00014  -3.09231
    D7       -1.06513   0.00000  -0.00002   0.00005   0.00003  -1.06511
    D8        3.09033   0.00000   0.00003   0.00006   0.00009   3.09041
    D9        1.05892   0.00000   0.00005   0.00007   0.00012   1.05904
   D10       -0.01925   0.00000  -0.00065  -0.00024  -0.00088  -0.02013
   D11        3.11381   0.00000  -0.00050  -0.00003  -0.00053   3.11328
   D12        2.10728   0.00000  -0.00067  -0.00025  -0.00093   2.10635
   D13       -1.04285   0.00000  -0.00052  -0.00005  -0.00057  -1.04342
   D14       -2.14308  -0.00001  -0.00070  -0.00025  -0.00095  -2.14403
   D15        0.98998   0.00000  -0.00055  -0.00005  -0.00060   0.98938
   D16        3.13458   0.00000   0.00009  -0.00005   0.00004   3.13462
   D17        0.01274   0.00000   0.00023   0.00006   0.00029   0.01302
   D18        0.00017  -0.00001  -0.00004  -0.00022  -0.00026  -0.00009
   D19       -3.12167   0.00000   0.00010  -0.00011  -0.00001  -3.12168
   D20       -3.13099   0.00000  -0.00010   0.00013   0.00003  -3.13096
   D21        0.01903   0.00000  -0.00001  -0.00010  -0.00011   0.01892
   D22        0.00384   0.00001   0.00002   0.00029   0.00031   0.00415
   D23       -3.12933   0.00000   0.00011   0.00006   0.00017  -3.12915
   D24       -0.00413   0.00000   0.00004   0.00007   0.00011  -0.00402
   D25       -3.03881   0.00000   0.00026   0.00011   0.00037  -3.03845
   D26        3.11898   0.00000  -0.00009  -0.00003  -0.00012   3.11886
   D27        0.08430   0.00000   0.00013   0.00001   0.00014   0.08443
   D28       -0.00661   0.00000   0.00001  -0.00026  -0.00025  -0.00687
   D29        3.13613   0.00000   0.00015  -0.00009   0.00006   3.13619
   D30        3.12657   0.00000  -0.00008  -0.00003  -0.00011   3.12646
   D31       -0.01387   0.00000   0.00006   0.00014   0.00019  -0.01368
   D32        0.00650   0.00000  -0.00003   0.00012   0.00009   0.00659
   D33        3.00009   0.00000  -0.00036   0.00006  -0.00029   2.99979
   D34       -3.13627   0.00000  -0.00017  -0.00006  -0.00023  -3.13651
   D35       -0.14269   0.00000  -0.00050  -0.00011  -0.00061  -0.14330
   D36        0.27385   0.00000   0.00029  -0.00016   0.00014   0.27399
   D37        2.27279  -0.00001   0.00019  -0.00008   0.00011   2.27291
   D38       -1.04817   0.00000   0.00027   0.00007   0.00034  -1.04783
   D39       -2.71285   0.00000   0.00063  -0.00010   0.00053  -2.71233
   D40       -0.71391  -0.00001   0.00052  -0.00002   0.00050  -0.71341
   D41        2.24831   0.00000   0.00061   0.00012   0.00073   2.24904
   D42       -1.06857   0.00000  -0.00002   0.00019   0.00017  -1.06839
   D43        1.05879   0.00000   0.00003   0.00018   0.00021   1.05900
   D44        3.09040   0.00000   0.00004   0.00017   0.00020   3.09061
   D45        3.14014   0.00000  -0.00004   0.00019   0.00015   3.14029
   D46       -1.01568   0.00000   0.00001   0.00017   0.00018  -1.01550
   D47        1.01593   0.00000   0.00002   0.00016   0.00018   1.01611
   D48        1.06378   0.00000   0.00000   0.00018   0.00017   1.06395
   D49       -3.09205   0.00000   0.00004   0.00016   0.00021  -3.09184
   D50       -1.06044   0.00000   0.00005   0.00015   0.00020  -1.06023
   D51        0.01881   0.00000  -0.00050   0.00004  -0.00046   0.01834
   D52       -3.11573   0.00000  -0.00030   0.00004  -0.00026  -3.11600
   D53       -2.10702   0.00000  -0.00058   0.00008  -0.00050  -2.10751
   D54        1.04163   0.00000  -0.00038   0.00008  -0.00030   1.04133
   D55        2.14227   0.00000  -0.00054   0.00006  -0.00048   2.14179
   D56       -0.99227   0.00000  -0.00034   0.00006  -0.00028  -0.99256
   D57       -3.13515   0.00000   0.00013   0.00000   0.00013  -3.13503
   D58       -0.00902   0.00000   0.00027   0.00003   0.00030  -0.00872
   D59        0.00051   0.00000  -0.00004   0.00000  -0.00004   0.00047
   D60        3.12665   0.00000   0.00010   0.00003   0.00013   3.12678
   D61        3.13185   0.00000  -0.00010   0.00003  -0.00007   3.13178
   D62       -0.02005   0.00000  -0.00019  -0.00004  -0.00023  -0.02028
   D63       -0.00414   0.00000   0.00006   0.00003   0.00008  -0.00405
   D64        3.12715   0.00000  -0.00003  -0.00005  -0.00007   3.12708
   D65        0.00330   0.00000   0.00001  -0.00002  -0.00002   0.00328
   D66        3.04942   0.00000   0.00016  -0.00014   0.00002   3.04944
   D67       -3.12382   0.00000  -0.00013  -0.00006  -0.00018  -3.12400
   D68       -0.07770   0.00000   0.00003  -0.00018  -0.00015  -0.07785
   D69        0.00640   0.00000  -0.00006  -0.00004  -0.00010   0.00630
   D70       -3.13784   0.00000  -0.00011   0.00003  -0.00009  -3.13793
   D71       -3.12492   0.00000   0.00003   0.00003   0.00006  -3.12487
   D72        0.01403   0.00000  -0.00003   0.00010   0.00007   0.01410
   D73       -0.00587   0.00000   0.00003   0.00004   0.00007  -0.00580
   D74       -3.01518   0.00000  -0.00017   0.00020   0.00002  -3.01516
   D75        3.13843   0.00000   0.00009  -0.00003   0.00006   3.13849
   D76        0.12912   0.00000  -0.00012   0.00012   0.00001   0.12913
   D77       -0.21553   0.00000  -0.00018   0.00010  -0.00008  -0.21561
   D78       -2.21718   0.00001  -0.00007  -0.00002  -0.00009  -2.21728
   D79        1.10644  -0.00001  -0.00012  -0.00009  -0.00021   1.10623
   D80        2.78777   0.00000   0.00004  -0.00006  -0.00003   2.78774
   D81        0.78612   0.00001   0.00014  -0.00018  -0.00004   0.78608
   D82       -2.17345   0.00000   0.00010  -0.00025  -0.00016  -2.17360
   D83       -1.05724   0.00000  -0.00003  -0.00001  -0.00003  -1.05727
   D84        3.09597   0.00000  -0.00002   0.00000  -0.00002   3.09595
   D85        1.07255   0.00000  -0.00001  -0.00001  -0.00002   1.07253
   D86        1.06835   0.00000  -0.00002  -0.00001  -0.00003   1.06832
   D87       -1.06162   0.00000  -0.00001   0.00000  -0.00002  -1.06164
   D88       -3.08504   0.00000  -0.00001  -0.00001  -0.00002  -3.08506
   D89       -3.13857   0.00000  -0.00003  -0.00001  -0.00004  -3.13861
   D90        1.01464   0.00000  -0.00002   0.00000  -0.00002   1.01462
   D91       -1.00878   0.00000  -0.00002  -0.00001  -0.00002  -1.00880
   D92       -0.15263   0.00000   0.00002  -0.00016  -0.00015  -0.15277
   D93        2.99663   0.00000   0.00001  -0.00010  -0.00009   2.99654
   D94        1.98005   0.00000   0.00001  -0.00016  -0.00015   1.97990
   D95       -1.15389   0.00000   0.00001  -0.00010  -0.00009  -1.15398
   D96       -2.28576   0.00000  -0.00001  -0.00016  -0.00017  -2.28593
   D97        0.86349   0.00000  -0.00001  -0.00011  -0.00011   0.86338
   D98       -3.13408   0.00000   0.00008   0.00010   0.00018  -3.13390
   D99        0.00828   0.00000   0.00005   0.00005   0.00010   0.00838
   D100       0.00081   0.00000   0.00008   0.00005   0.00013   0.00093
   D101      -3.14002   0.00000   0.00005   0.00000   0.00005  -3.13997
   D102       3.13536   0.00000  -0.00008   0.00004  -0.00004   3.13533
   D103      -0.01416   0.00000  -0.00005  -0.00006  -0.00011  -0.01426
   D104      -0.00043   0.00000  -0.00008   0.00009   0.00001  -0.00042
   D105       3.13324   0.00000  -0.00005  -0.00001  -0.00006   3.13317
   D106      -0.00091  -0.00001  -0.00005  -0.00016  -0.00022  -0.00112
   D107      -3.11434  -0.00001  -0.00001  -0.00021  -0.00022  -3.11456
   D108       3.13998   0.00000  -0.00003  -0.00012  -0.00015   3.13983
   D109       0.02654   0.00000   0.00001  -0.00017  -0.00015   0.02639
   D110      -0.00012   0.00000   0.00005  -0.00019  -0.00014  -0.00027
   D111       3.12811   0.00000  -0.00002  -0.00011  -0.00013   3.12798
   D112      -3.13377   0.00000   0.00002  -0.00009  -0.00007  -3.13384
   D113      -0.00554   0.00000  -0.00004  -0.00001  -0.00006  -0.00560
   D114       0.00062   0.00001   0.00000   0.00022   0.00022   0.00084
   D115       3.11582   0.00001  -0.00004   0.00026   0.00022   3.11604
   D116      -3.12725   0.00001   0.00007   0.00014   0.00020  -3.12705
   D117      -0.01206   0.00000   0.00002   0.00018   0.00021  -0.01185
   D118      -1.61115   0.00000  -0.00046  -0.00005  -0.00051  -1.61167
   D119       1.17594   0.00000  -0.00029  -0.00004  -0.00033   1.17561
   D120       2.88334  -0.00001  -0.00091  -0.00122  -0.00213   2.88122
   D121       1.56266   0.00000  -0.00041  -0.00010  -0.00051   1.56215
   D122      -1.93343   0.00000  -0.00024  -0.00010  -0.00034  -1.93376
   D123      -0.22602  -0.00001  -0.00086  -0.00127  -0.00213  -0.22815
   D124      -0.38042   0.00000  -0.00056  -0.00005  -0.00062  -0.38103
   D125       3.13935   0.00000  -0.00076  -0.00006  -0.00082   3.13852
   D126       1.42072   0.00001  -0.00014   0.00112   0.00097   1.42169
   D127       3.12875  -0.00001  -0.00028   0.00016  -0.00012   3.12862
   D128       0.36532  -0.00001  -0.00048   0.00015  -0.00033   0.36499
   D129      -1.35331   0.00000   0.00014   0.00133   0.00147  -1.35184
         Item               Value     Threshold  Converged?
 Maximum Force            0.000030     0.000450     YES
 RMS     Force            0.000005     0.000300     YES
 Maximum Displacement     0.001979     0.001800     NO 
 RMS     Displacement     0.000570     0.001200     YES
 Predicted change in Energy=-6.973477D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384218   -2.648136    3.075851
      2          6           0       -2.578969   -3.725499    2.310184
      3          6           0       -1.666612   -3.120645    1.277514
      4          6           0       -1.479199   -1.798051    0.925649
      5          7           0       -0.788138   -3.836718    0.448257
      6          6           0       -0.104658   -2.967951   -0.358278
      7          7           0       -0.508548   -1.713513   -0.094304
      8          6           0       -2.046015    4.208497    2.700645
      9          6           0       -1.012493    4.857271    1.748442
     10          6           0       -0.419807    3.853837    0.796883
     11          6           0       -0.682194    2.504579    0.659792
     12          7           0        0.564527    4.124400   -0.167961
     13          6           0        0.874708    2.976034   -0.845052
     14          7           0        0.125256    1.969193   -0.364542
     15          6           0        5.226609    0.279541    2.435483
     16          6           0        5.303956   -0.347972    1.028506
     17          6           0        3.992008   -0.347422    0.287248
     18          6           0        2.691765   -0.038501    0.664838
     19          7           0        3.896765   -0.716611   -1.063581
     20          6           0        2.597667   -0.632375   -1.473829
     21          7           0        1.841127   -0.221162   -0.437213
     22          1           0       -4.033024   -3.127999    3.814941
     23          1           0       -4.027151   -2.070542    2.400029
     24          1           0       -2.721266   -1.960453    3.615104
     25          1           0       -3.272495   -4.427276    1.825214
     26          1           0       -1.986205   -4.316092    3.023159
     27          1           0       -1.956398   -0.928653    1.343631
     28          1           0       -0.680661   -4.846012    0.441169
     29          1           0        0.634538   -3.264798   -1.083706
     30          1           0       -2.888506    3.777625    2.145590
     31          1           0       -2.452665    4.967234    3.376272
     32          1           0       -1.587108    3.427605    3.319424
     33          1           0       -1.492510    5.667510    1.181280
     34          1           0       -0.210930    5.323256    2.339040
     35          1           0       -1.371714    1.903885    1.227503
     36          1           0        0.977553    5.034599   -0.344819
     37          1           0        1.604181    2.910840   -1.635582
     38          1           0        4.912874    1.329601    2.391277
     39          1           0        4.531740   -0.267974    3.084253
     40          1           0        6.212527    0.246535    2.909243
     41          1           0        5.665941   -1.383178    1.113001
     42          1           0        6.051577    0.193171    0.430458
     43          1           0        2.329802    0.291590    1.623672
     44          1           0        4.678204   -0.996417   -1.647612
     45          1           0        2.256164   -0.850877   -2.473116
     46          8           0       -1.884215    0.361846   -1.024866
     47          1           0       -2.477099   -0.382059   -1.243749
     48          1           0       -2.201946    1.226048   -1.348572
     49         28           0       -0.020832    0.075698   -0.553617
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547702   0.000000
     3  C    2.531294   1.504876   0.000000
     4  C    2.995848   2.615623   1.381371   0.000000
     5  N    3.880284   2.585772   1.404330   2.204911   0.000000
     6  C    4.759310   3.717093   2.266899   2.215062   1.368356
     7  N    4.380967   3.757165   2.281012   1.410537   2.209195
     8  C    6.996069   7.961457   7.475665   6.288919   8.448727
     9  C    7.982369   8.742616   8.018528   6.722210   8.793535
    10  C    7.500471   8.024861   7.101333   5.751759   7.707259
    11  C    6.299900   6.718290   5.744024   4.383894   6.345709
    12  N    8.484228   8.811565   7.717386   6.359892   8.098692
    13  C    8.071135   8.172757   6.937802   5.609648   7.131009
    14  N    6.743325   6.848103   5.640354   4.293134   5.933257
    15  C    9.117439   8.774001   7.772944   7.180797   7.554458
    16  C    9.217741   8.671269   7.505901   6.937183   7.044264
    17  C    8.214517   7.660380   6.378979   5.696139   5.920381
    18  C    7.038518   6.639409   5.373121   4.534422   5.155878
    19  N    8.595253   7.897520   6.497019   5.833313   5.828296
    20  C    7.781119   7.119251   5.652031   4.872077   5.042410
    21  N    6.748040   6.274218   4.863283   3.920273   4.557338
    22  H    1.094291   2.176138   3.469653   4.079067   4.729284
    23  H    1.097138   2.200952   2.816896   2.956367   4.173727
    24  H    1.096908   2.199649   2.814724   2.966862   4.157677
    25  H    2.177594   1.099393   2.141523   3.307257   2.901172
    26  H    2.176992   1.099319   2.139745   3.316192   2.880153
    27  H    2.827698   3.023933   2.212053   1.076234   3.259351
    28  H    4.368228   2.890041   2.156029   3.187860   1.015025
    29  H    5.816578   4.696527   3.300217   3.264466   2.167489
    30  H    6.511644   7.511310   7.059229   5.878993   8.079028
    31  H    7.678014   8.758773   8.392643   7.261010   9.426213
    32  H    6.340628   7.291725   6.859687   5.748851   7.851900
    33  H    8.736012   9.522785   8.790406   7.469948   9.558441
    34  H    8.611372   9.353524   8.633963   7.370156   9.370878
    35  H    5.309185   5.858295   5.033425   3.715777   5.822568
    36  H    9.473670   9.820244   8.725341   7.371216   9.080027
    37  H    8.830851   8.781162   7.454061   6.183914   7.456213
    38  H    9.226741   9.038159   8.020897   7.265595   7.935220
    39  H    8.266052   7.944548   7.058442   6.567503   6.927157
    40  H   10.025187   9.665730   8.722458   8.202294   8.469871
    41  H    9.346564   8.654378   7.537386   7.159626   6.936633
    42  H   10.203203   9.663109   8.442116   7.805304   7.938641
    43  H    6.587930   6.379995   5.266355   4.400264   5.305287
    44  H    9.489042   8.705091   7.302424   6.721451   6.506986
    45  H    8.113881   7.383896   5.882792   5.138257   5.168891
    46  O    5.303383   5.320868   4.180436   2.938316   4.582512
    47  H    4.961543   4.880513   3.809660   2.776171   4.201207
    48  H    5.998548   6.168181   5.106530   3.852223   5.555091
    49  Ni   5.648422   5.403195   4.034630   2.797499   4.110901
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344033   0.000000
     8  C    8.039110   6.726495   0.000000
     9  C    8.154541   6.842870   1.547826   0.000000
    10  C    6.926075   5.638925   2.528763   1.504533   0.000000
    11  C    5.596303   4.288487   2.988046   2.613314   1.381353
    12  N    7.126392   5.936172   3.879548   2.587797   1.404650
    13  C    6.043763   4.946602   4.756212   3.718440   2.267655
    14  N    4.942499   3.746607   4.373130   3.755019   2.279887
    15  C    6.839131   6.577546   8.270312   7.768786   6.880597
    16  C    6.167703   6.075411   8.807924   8.216471   7.104246
    17  C    4.905767   4.718771   7.939685   7.366746   6.113462
    18  C    4.177131   3.691065   6.680423   6.234125   4.984938
    19  N    4.645144   4.619534   8.587358   7.942068   6.556151
    20  C    3.741915   3.566584   7.900889   7.317957   5.864075
    21  N    3.367070   2.804580   6.676668   6.221793   4.820833
    22  H    5.733535   5.450220   7.682060   8.783995   8.420810
    23  H    4.878479   4.327786   6.591025   7.583358   7.119078
    24  H    4.863071   4.326292   6.272810   7.272255   6.858939
    25  H    4.114907   4.323015   8.766254   9.555957   8.818851
    26  H    4.097782   4.321511   8.530898   9.312551   8.611484
    27  H    3.237927   2.186305   5.314116   5.876371   5.052945
    28  H    2.120850   3.182594   9.431519   9.796569   8.711024
    29  H    1.077392   2.166113   8.795272   8.757955   7.437958
    30  H    7.715048   6.390142   1.097054   2.200633   2.814125
    31  H    9.078940   7.775401   1.094312   2.176239   3.467767
    32  H    7.525044   6.264816   1.096939   2.200480   2.812024
    33  H    8.880741   7.554786   2.177970   1.099352   2.141929
    34  H    8.719572   7.451567   2.177379   1.099296   2.140344
    35  H    5.277776   3.946871   2.817102   3.020415   2.212210
    36  H    8.075405   6.914352   4.370269   2.893694   2.156454
    37  H    6.253945   5.312608   5.814697   4.699702   3.301917
    38  H    7.155741   6.695556   7.537233   6.925869   6.111574
    39  H    6.374722   6.131665   7.965727   7.667532   6.836608
    40  H    7.804898   7.618132   9.162105   8.649119   7.839805
    41  H    6.162465   6.300081   9.657210   9.162340   8.035084
    42  H    6.965201   6.851720   9.319205   8.566913   7.444028
    43  H    4.525409   3.876611   5.970745   5.659677   4.575318
    44  H    5.331519   5.461629   9.550580   8.842108   7.449176
    45  H    3.811564   3.747869   8.418658   7.815921   6.323610
    46  O    3.833891   2.658105   5.357455   5.353501   4.202054
    47  H    3.619306   2.639921   6.067725   6.208772   5.132197
    48  H    4.792591   3.616878   5.031449   4.918544   3.832007
    49  Ni   3.051063   1.910526   5.636631   5.398732   4.032043
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205290   0.000000
    13  C    2.216027   1.368725   0.000000
    14  N    1.409920   2.208284   1.343986   0.000000
    15  C    6.558798   6.579960   6.080463   6.059610   0.000000
    16  C    6.641310   6.625393   5.846150   5.841983   1.542511
    17  C    5.488248   5.652613   4.695213   4.554482   2.555824
    18  C    4.225031   4.748520   3.829998   3.417225   3.108339
    19  N    5.857726   5.944858   4.776632   4.682572   3.873533
    20  C    5.015009   5.335340   4.047785   3.756526   4.798505
    21  N    3.873014   4.537192   3.364871   2.783370   4.468174
    22  H    7.273855   9.465636   9.113759   7.793635   9.962682
    23  H    5.928651   8.127446   7.747691   6.419097   9.547577
    24  H    5.729589   7.882477   7.562601   6.275539   8.341331
    25  H    7.491227   9.582622   8.895989   7.566675   9.734543
    26  H    7.335360   9.377173   8.736303   7.445777   8.572625
    27  H    3.725361   5.845794   5.296421   3.955838   7.365288
    28  H    7.353842   9.076883   8.078239   6.909826   8.071209
    29  H    6.169221   7.446054   6.250009   5.307657   6.784847
    30  H    2.948907   4.170876   4.873220   4.319022   8.841704
    31  H    4.071670   4.730264   5.732004   5.443125   9.046038
    32  H    2.957107   4.156550   4.858736   4.316336   7.557671
    33  H    3.306461   2.903969   4.117497   4.322531   8.703435
    34  H    3.314649   2.885073   4.102013   4.321124   7.417223
    35  H    1.076368   3.259913   3.239044   2.186274   6.901853
    36  H    3.188260   1.015052   2.120967   3.181746   6.956661
    37  H    3.265165   2.169682   1.077645   2.165516   6.051388
    38  H    5.973558   5.767904   5.430594   5.561016   1.096819
    39  H    6.383586   6.753416   6.271915   6.026293   1.097050
    40  H    7.595786   7.510454   7.073698   7.123207   1.094336
    41  H    7.457806   7.615688   6.767024   6.642342   2.169471
    42  H    7.123123   6.776458   6.014252   6.237592   2.169830
    43  H    3.859858   4.584384   3.926594   3.409893   3.008434
    44  H    6.805509   6.733087   5.557971   5.583050   4.312828
    45  H    5.450519   5.738358   4.382266   4.115780   5.847713
    46  O    2.978965   4.570277   3.804993   2.656608   7.908515
    47  H    3.895874   5.542290   4.761340   3.615750   8.562802
    48  H    2.824503   4.177040   3.575163   2.633715   8.390375
    49  Ni   2.794500   4.108937   3.049406   1.908512   6.042508
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506874   0.000000
    18  C    2.655479   1.388755   0.000000
    19  N    2.548119   1.403607   2.213434   0.000000
    20  C    3.696832   2.264240   2.221585   1.364938   0.000000
    21  N    3.762393   2.273121   1.404089   2.205324   1.347599
    22  H   10.132718   9.196596   8.043067   9.617500   8.841114
    23  H    9.587382   8.469941   7.230761   8.753180   7.807901
    24  H    8.584567   7.664499   6.457466   8.199730   7.480112
    25  H    9.530529   8.472518   7.495346   8.573940   7.729409
    26  H    8.536456   7.679491   6.763347   8.016672   7.403010
    27  H    7.290353   6.069375   4.781061   6.332389   5.363336
    28  H    7.509526   6.488054   5.876686   6.345790   5.671807
    29  H    5.896845   4.654375   4.206968   4.139539   3.306920
    30  H    9.240393   8.234739   6.920612   8.748534   7.914947
    31  H    9.691677   8.906259   7.672967   9.609040   8.965765
    32  H    8.184745   7.387249   6.113057   8.152185   7.547917
    33  H    9.077517   8.188933   7.094605   8.651051   7.966661
    34  H    8.018373   7.350587   6.322740   8.057977   7.608925
    35  H    7.048051   5.892535   4.538867   6.314502   5.430082
    36  H    7.041012   6.201016   5.449245   6.489595   6.001169
    37  H    5.604066   4.473842   3.895303   4.329149   3.683416
    38  H    2.196439   2.843824   3.128198   4.141921   4.914120
    39  H    2.197457   2.849712   3.048235   4.220071   4.964831
    40  H    2.171661   3.486882   4.185017   4.698269   5.749001
    41  H    1.099920   2.134645   3.294651   2.883020   4.082854
    42  H    1.099743   2.134145   3.375936   2.775441   4.029557
    43  H    3.099816   2.226499   1.076727   3.270042   3.243452
    44  H    2.823766   2.153078   3.195461   1.014904   2.119284
    45  H    4.669402   3.299430   3.270544   2.167116   1.078398
    46  O    7.509327   6.062566   4.894381   5.880842   4.612733
    47  H    8.106116   6.647894   5.520678   6.385180   5.086142
    48  H    8.029110   6.596726   5.440709   6.406982   5.148370
    49  Ni   5.570994   4.121768   2.975879   4.029315   2.864383
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.812564   0.000000
    23  H    6.775458   1.766416   0.000000
    24  H    6.345221   1.767430   1.787138   0.000000
    25  H    6.997078   2.495103   2.540495   3.097221   0.000000
    26  H    6.587192   2.495586   3.097781   2.537667   1.761242
    27  H    4.253604   3.906005   2.589963   2.609449   3.768872
    28  H    5.340431   5.056900   4.768580   4.750198   2.967915
    29  H    3.337294   6.767687   5.940876   5.919591   5.007802
    30  H    6.710484   7.196131   5.963414   5.925620   8.220127
    31  H    7.739429   8.259707   7.277523   6.937004   9.556920
    32  H    6.259282   7.014556   6.085123   5.514065   8.171436
    33  H    6.957665   9.526351   8.233298   8.100565  10.270721
    34  H    6.531393   9.392039   8.320788   7.809132  10.232794
    35  H    4.196361   6.252780   4.921609   4.738674   6.637306
    36  H    5.327037  10.442102   9.113961   8.848333  10.597123
    37  H    3.361795   9.897164   8.533008   8.367120   9.466099
    38  H    4.454307  10.095846   9.564784   8.402517  10.023090
    39  H    4.431965   9.059184   8.773370   7.466752   8.932584
    40  H    5.525092  10.824929  10.510907   9.229393  10.629453
    41  H    4.287499  10.218356   9.802293   8.771488   9.469393
    42  H    4.318844  11.143791  10.515911   9.578249  10.499152
    43  H    2.179212   7.548563   6.825925   5.877991   7.327622
    44  H    3.180424  10.500887   9.660246   9.131140   9.329787
    45  H    2.171106   9.180350   8.044574   7.941813   7.863354
    46  O    3.816203   6.341934   4.715781   5.255763   5.743341
    47  H    4.395846   5.962502   4.304737   5.114626   5.139550
    48  H    4.389924   6.998031   5.315157   5.921280   6.571078
    49  Ni   1.889064   6.741340   5.420421   5.368099   6.042262
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.781064   0.000000
    28  H    2.941416   4.217540   0.000000
    29  H    4.983959   4.249998   2.560319   0.000000
    30  H    8.191003   4.864259   9.063483   8.510929   0.000000
    31  H    9.301743   6.256148  10.394932   9.858426   1.766268
    32  H    7.759633   4.797616   8.806743   8.313334   1.787187
    33  H   10.164082   6.614447  10.570761   9.457304   2.539757
    34  H    9.825307   6.566876  10.355509   9.283570   3.097711
    35  H    6.503083   2.894583   6.830591   6.006830   2.579621
    36  H   10.371237   6.857062  10.049573   8.339280   4.767445
    37  H    9.317902   6.024545   8.348781   6.275610   5.935724
    38  H    8.937025   7.306447   8.557380   7.175525   8.180141
    39  H    7.672978   6.749977   7.423843   6.445232   8.503412
    40  H    9.383483   8.400211   8.918602   7.706300   9.791862
    41  H    8.414632   7.639361   7.260987   5.803536  10.043838
    42  H    9.574001   8.137570   8.409311   6.602617   9.783408
    43  H    6.466623   4.465302   6.070927   4.780346   6.297267
    44  H    8.789237   7.278054   6.920970   4.670629   9.717765
    45  H    7.759797   5.685005   5.751444   3.222909   8.320043
    46  O    6.187084   2.698217   5.542525   4.415895   4.767382
    47  H    5.824439   2.695261   5.098334   4.244771   5.381435
    48  H    7.062145   3.457020   6.510560   5.318222   4.380763
    49  Ni   5.995318   2.890448   5.064405   3.445201   5.404955
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.767167   0.000000
    33  H    2.496051   3.098028   0.000000
    34  H    2.495591   2.539391   1.761069   0.000000
    35  H    3.894839   2.596970   3.765847   3.778232   0.000000
    36  H    5.061368   4.752534   2.971659   2.949392   4.218130
    37  H    6.767971   5.916372   5.012328   4.991193   4.250549
    38  H    8.273678   6.892955   7.830101   6.496566   6.417181
    39  H    8.733533   7.152126   8.668498   7.369540   6.558602
    40  H    9.878698   8.433372   9.578121   8.207255   7.943284
    41  H   10.552814   8.978789  10.047899   9.000947   7.768299
    42  H   10.187818   8.783917   9.351222   8.317419   7.659443
    43  H    6.914134   5.296447   6.611073   5.681966   4.056804
    44  H   10.566638   9.137699   9.512531   8.929462   7.299284
    45  H    9.499412   8.162700   8.360414   8.207516   5.868969
    46  O    6.395525   5.325411   5.759390   6.223450   2.777356
    47  H    7.068248   6.010672   6.591469   7.107920   3.543234
    48  H    6.031872   5.197602   5.160430   5.860866   2.790146
    49  Ni   6.729410   5.356207   6.036892   5.995037   2.887826
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563023   0.000000
    38  H    6.058051   5.446408   0.000000
    39  H    7.246245   6.399399   1.782618   0.000000
    40  H    7.805090   6.999343   1.769299   1.766464   0.000000
    41  H    8.080475   6.518527   3.091969   2.532968   2.486203
    42  H    7.055934   5.606565   2.536322   3.092765   2.484578
    43  H    5.310336   4.243788   2.887723   2.700915   4.090266
    44  H    7.194806   4.971561   4.666696   4.789847   4.966287
    45  H    6.387748   3.908588   5.956082   6.033439   6.769558
    46  O    5.521485   4.363399   7.668572   7.644999   9.002652
    47  H    6.487132   5.258666   8.411592   8.238230   9.651532
    48  H    5.061798   4.172231   8.038524   8.199059   9.481128
    49  Ni   5.062713   3.442288   5.880997   5.837647   7.132695
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760528   0.000000
    43  H    3.767686   3.909611   0.000000
    44  H    2.957396   2.760371   4.227914   0.000000
    45  H    4.976963   4.891415   4.253743   2.562990   0.000000
    46  O    8.038684   8.069896   4.977713   6.730382   4.550919
    47  H    8.536135   8.710463   5.637571   7.192976   4.912729
    48  H    8.647025   8.506023   5.499472   7.236383   5.045093
    49  Ni   6.102894   6.152752   3.211335   4.942387   3.118930
                   46         47         48         49
    46  O    0.000000
    47  H    0.976123   0.000000
    48  H    0.976004   1.634841   0.000000
    49  Ni   1.943233   2.592117   2.590853   0.000000
 Stoichiometry    C15H26N6NiO(2+)
 Framework group  C1[X(C15H26N6NiO)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.609044    1.979990    1.888809
      2          6           0       -5.004851    0.607326    1.293399
      3          6           0       -3.907168    0.021473    0.446925
      4          6           0       -2.663670    0.532469    0.129460
      5          7           0       -3.954654   -1.224523   -0.199125
      6          6           0       -2.780762   -1.441940   -0.867785
      7          7           0       -1.972024   -0.383138   -0.690847
      8          6           0        1.892383    4.559286    1.734961
      9          6           0        3.084018    3.910581    0.990010
     10          6           0        2.654302    2.723384    0.171764
     11          6           0        1.396107    2.181307   -0.004965
     12          7           0        3.503801    1.906811   -0.592829
     13          6           0        2.774131    0.916879   -1.193682
     14          7           0        1.481043    1.061098   -0.856901
     15          6           0        2.528422   -3.609585    2.858821
     16          6           0        2.181804   -4.240601    1.494630
     17          6           0        1.550790   -3.279534    0.520544
     18          6           0        1.074929   -1.980899    0.646014
     19          7           0        1.322550   -3.618662   -0.822218
     20          6           0        0.736153   -2.569565   -1.469202
     21          7           0        0.573266   -1.557012   -0.595001
     22          1           0       -5.431785    2.370236    2.495669
     23          1           0       -4.403815    2.715898    1.101387
     24          1           0       -3.729730    1.895971    2.539159
     25          1           0       -5.917701    0.717496    0.690711
     26          1           0       -5.251537   -0.088454    2.107978
     27          1           0       -2.232057    1.466181    0.445961
     28          1           0       -4.742168   -1.864644   -0.180606
     29          1           0       -2.561809   -2.328056   -1.440176
     30          1           0        1.133497    4.928576    1.034071
     31          1           0        2.243879    5.415808    2.318346
     32          1           0        1.423598    3.854755    2.432923
     33          1           0        3.561015    4.656745    0.338636
     34          1           0        3.846886    3.599803    1.717954
     35          1           0        0.467032    2.511719    0.426561
     36          1           0        4.505610    2.035230   -0.693914
     37          1           0        3.188388    0.154713   -1.833066
     38          1           0        3.244435   -2.785741    2.751031
     39          1           0        1.633108   -3.232795    3.368684
     40          1           0        2.983466   -4.362921    3.509199
     41          1           0        1.500188   -5.089591    1.650962
     42          1           0        3.095120   -4.656151    1.044513
     43          1           0        1.063426   -1.349661    1.518222
     44          1           0        1.564608   -4.507617   -1.247891
     45          1           0        0.467619   -2.567658   -2.513629
     46          8           0       -0.879803    1.731866   -1.873780
     47          1           0       -1.800009    1.778822   -2.196012
     48          1           0       -0.294331    2.412900   -2.255877
     49         28           0       -0.165773    0.118145   -1.060012
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2046672      0.1805512      0.1213713
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       91 beta electrons
       nuclear repulsion energy      2236.2877335567 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13280 LenP2D=   52547.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.43D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Ni_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000002   -0.000031    0.000021 Ang=   0.00 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1159.76613971     A.U. after    9 cycles
            NFock=  9  Conv=0.95D-08     -V/T= 2.0636
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13280 LenP2D=   52547.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000000174   -0.000002749   -0.000001992
      3        6          -0.000011165   -0.000002009   -0.000010020
      4        6           0.000009399   -0.000005793    0.000003014
      5        7           0.000009791    0.000006021    0.000011356
      6        6          -0.000017694   -0.000019296   -0.000019754
      7        7          -0.000011558    0.000022660    0.000014041
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000011225   -0.000002413   -0.000012463
     10        6          -0.000006015   -0.000008769    0.000017424
     11        6           0.000002214    0.000012371   -0.000005669
     12        7           0.000001914    0.000004953   -0.000009413
     13        6          -0.000000017   -0.000003198   -0.000006007
     14        7          -0.000024461   -0.000007346    0.000011229
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000000319   -0.000002177   -0.000003968
     17        6           0.000002998    0.000001703    0.000005714
     18        6           0.000000041   -0.000005590   -0.000009894
     19        7           0.000003474    0.000003724   -0.000003739
     20        6          -0.000008727   -0.000021505    0.000006323
     21        7           0.000001780    0.000062248    0.000016663
     22        1          -0.000000648   -0.000000069   -0.000000402
     23        1           0.000000790    0.000000703    0.000000230
     24        1          -0.000000201    0.000002187   -0.000001948
     25        1          -0.000002859    0.000000690    0.000001675
     26        1           0.000001048   -0.000002735   -0.000002532
     27        1           0.000002207    0.000002098   -0.000000343
     28        1           0.000004847   -0.000001039    0.000004628
     29        1           0.000002737   -0.000000115    0.000001921
     30        1          -0.000008413   -0.000001804   -0.000004619
     31        1          -0.000001232    0.000000717   -0.000003867
     32        1           0.000004145   -0.000005785   -0.000001315
     33        1          -0.000004934    0.000008132   -0.000004200
     34        1           0.000005089    0.000003004    0.000004242
     35        1           0.000003510   -0.000003955    0.000005119
     36        1          -0.000000610    0.000001378    0.000001357
     37        1           0.000004321    0.000000250    0.000003473
     38        1           0.000000220   -0.000000223   -0.000000349
     39        1           0.000000294    0.000000274    0.000000128
     40        1           0.000000200    0.000000086    0.000000227
     41        1          -0.000000309    0.000000081   -0.000000737
     42        1           0.000000749    0.000001082    0.000000622
     43        1          -0.000000298   -0.000000891    0.000000330
     44        1           0.000000813    0.000001034   -0.000000129
     45        1           0.000001120    0.000002908   -0.000001277
     46        8           0.000049210   -0.000001257    0.000005800
     47        1          -0.000006845   -0.000002232    0.000003652
     48        1          -0.000007755    0.000025846   -0.000002923
     49       28          -0.000005411   -0.000064278   -0.000028945
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000064278 RMS     0.000011112

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000031479 RMS     0.000004388
 Search for a local minimum.
 Step number  30 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   17   18   19   20   21
                                                     22   23   24   25   26
                                                     27   28   29   30
 DE= -1.60D-07 DEPred=-6.97D-08 R= 2.29D+00
 Trust test= 2.29D+00 RLast= 4.75D-03 DXMaxT set to 3.00D+00
 ITU=  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00130   0.00168   0.00219   0.00230   0.00242
     Eigenvalues ---    0.00286   0.00435   0.00522   0.00735   0.01034
     Eigenvalues ---    0.01217   0.01390   0.01438   0.01486   0.01559
     Eigenvalues ---    0.01635   0.01797   0.01859   0.01871   0.01956
     Eigenvalues ---    0.01970   0.02044   0.02065   0.02218   0.02260
     Eigenvalues ---    0.02333   0.02430   0.03004   0.03473   0.03820
     Eigenvalues ---    0.03978   0.04154   0.04295   0.04443   0.04562
     Eigenvalues ---    0.04815   0.05271   0.05304   0.05314   0.05379
     Eigenvalues ---    0.05390   0.05460   0.05574   0.05596   0.05633
     Eigenvalues ---    0.05858   0.08246   0.09309   0.09372   0.09598
     Eigenvalues ---    0.10542   0.11370   0.12100   0.12468   0.12677
     Eigenvalues ---    0.13020   0.13157   0.14298   0.15668   0.15921
     Eigenvalues ---    0.15992   0.15994   0.15998   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16002   0.16004   0.16006   0.16013
     Eigenvalues ---    0.16027   0.16032   0.16072   0.16095   0.16098
     Eigenvalues ---    0.16147   0.16320   0.17154   0.21088   0.22156
     Eigenvalues ---    0.22518   0.22848   0.22866   0.23270   0.23597
     Eigenvalues ---    0.23714   0.24397   0.24836   0.25228   0.25574
     Eigenvalues ---    0.25874   0.27503   0.28011   0.28148   0.31776
     Eigenvalues ---    0.32206   0.32314   0.33710   0.33718   0.33753
     Eigenvalues ---    0.33843   0.33868   0.34017   0.34022   0.34035
     Eigenvalues ---    0.34075   0.34126   0.34184   0.34238   0.34266
     Eigenvalues ---    0.34418   0.35494   0.35998   0.36198   0.36230
     Eigenvalues ---    0.36332   0.36362   0.36553   0.39052   0.39425
     Eigenvalues ---    0.40378   0.42658   0.42856   0.43242   0.45311
     Eigenvalues ---    0.45423   0.45573   0.45589   0.45657   0.45978
     Eigenvalues ---    0.49507   0.49950   0.50652   0.53043   0.54232
     Eigenvalues ---    0.54545   0.54852   0.569811000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    30   29   28   27   26
 RFO step:  Lambda=-1.29631882D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    0.94126    0.42133   -0.45420   -0.00431    0.09593
 Iteration  1 RMS(Cart)=  0.00043976 RMS(Int)=  0.00000014
 Iteration  2 RMS(Cart)=  0.00000018 RMS(Int)=  0.00000009
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39524   0.00000   0.00000   0.00000   0.00000  -6.39524
    Y1       -5.00425   0.00000   0.00000   0.00000   0.00000  -5.00425
    Z1        5.81252   0.00000   0.00000   0.00000   0.00000   5.81252
    X8       -3.86641   0.00000   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95291   0.00000   0.00000   0.00000   0.00000   7.95291
    Z8        5.10348  -0.00001   0.00000   0.00000   0.00000   5.10348
   X15        9.87686   0.00000   0.00000   0.00000   0.00000   9.87686
   Y15        0.52826   0.00000   0.00000   0.00000   0.00000   0.52826
   Z15        4.60240   0.00000   0.00000   0.00000   0.00000   4.60240
    R1        2.92473   0.00000  -0.00001   0.00001  -0.00001   2.92473
    R2        2.06791   0.00000   0.00000   0.00000   0.00000   2.06791
    R3        2.07329   0.00000   0.00001   0.00000   0.00001   2.07330
    R4        2.07286   0.00000   0.00001   0.00000   0.00000   2.07286
    R5        2.84380   0.00000  -0.00001   0.00002   0.00001   2.84381
    R6        2.07755   0.00000   0.00001   0.00000   0.00001   2.07756
    R7        2.07741   0.00000   0.00000   0.00000   0.00000   2.07741
    R8        2.61041   0.00000   0.00000   0.00000   0.00000   2.61042
    R9        2.65380   0.00000   0.00000  -0.00001  -0.00001   2.65379
   R10        2.66553   0.00000   0.00001   0.00000   0.00002   2.66554
   R11        2.03379   0.00000   0.00000   0.00000   0.00000   2.03379
   R12        2.58582   0.00000   0.00002   0.00000   0.00002   2.58583
   R13        1.91812   0.00000   0.00000   0.00000   0.00000   1.91812
   R14        2.53985   0.00002  -0.00001   0.00001  -0.00001   2.53985
   R15        2.03598   0.00000   0.00000   0.00000   0.00001   2.03598
   R16        3.61037   0.00000   0.00001  -0.00001   0.00001   3.61038
   R17        2.92497   0.00001  -0.00001   0.00002   0.00001   2.92498
   R18        2.07313   0.00001   0.00002   0.00001   0.00003   2.07316
   R19        2.06795   0.00000   0.00000   0.00000   0.00000   2.06795
   R20        2.07291   0.00001   0.00002   0.00000   0.00003   2.07294
   R21        2.84316  -0.00001   0.00002  -0.00002   0.00000   2.84316
   R22        2.07747   0.00001   0.00002   0.00001   0.00003   2.07750
   R23        2.07737   0.00001   0.00003   0.00001   0.00003   2.07740
   R24        2.61038   0.00000   0.00001  -0.00001   0.00000   2.61038
   R25        2.65440   0.00001  -0.00004   0.00002  -0.00002   2.65439
   R26        2.66436   0.00000   0.00001   0.00000   0.00001   2.66438
   R27        2.03404   0.00000   0.00000   0.00000   0.00000   2.03404
   R28        2.58652   0.00000   0.00003  -0.00001   0.00002   2.58653
   R29        1.91817   0.00000   0.00000   0.00000   0.00000   1.91817
   R30        2.53976   0.00000  -0.00001   0.00001   0.00000   2.53976
   R31        2.03645   0.00000   0.00000   0.00000   0.00000   2.03646
   R32        3.60656   0.00000   0.00002   0.00002   0.00005   3.60661
   R33        2.91492   0.00000  -0.00001   0.00000   0.00000   2.91492
   R34        2.07269   0.00000   0.00000   0.00000   0.00000   2.07269
   R35        2.07312   0.00000   0.00000   0.00000   0.00000   2.07313
   R36        2.06800   0.00000   0.00000   0.00000   0.00000   2.06800
   R37        2.84758   0.00000   0.00000  -0.00001   0.00000   2.84758
   R38        2.07855   0.00000   0.00000   0.00000   0.00000   2.07855
   R39        2.07821   0.00000   0.00000   0.00000   0.00000   2.07821
   R40        2.62437   0.00000  -0.00001   0.00000   0.00000   2.62436
   R41        2.65243   0.00000   0.00001   0.00000   0.00001   2.65244
   R42        2.65334  -0.00001   0.00001   0.00000   0.00000   2.65335
   R43        2.03472   0.00000   0.00000   0.00000   0.00000   2.03472
   R44        2.57936   0.00000  -0.00001   0.00000  -0.00001   2.57935
   R45        1.91789   0.00000   0.00000   0.00000   0.00000   1.91789
   R46        2.54659   0.00000   0.00000   0.00000   0.00000   2.54659
   R47        2.03788   0.00000   0.00000   0.00000   0.00000   2.03788
   R48        3.56981  -0.00001   0.00003  -0.00004  -0.00001   3.56981
   R49        1.84461   0.00001   0.00000   0.00001   0.00001   1.84461
   R50        1.84438   0.00003  -0.00001   0.00002   0.00002   1.84440
   R51        3.67218  -0.00003  -0.00008  -0.00005  -0.00013   3.67205
    A1        1.91490   0.00000  -0.00001   0.00001   0.00001   1.91491
    A2        1.94618   0.00000   0.00000   0.00000   0.00000   1.94618
    A3        1.94460   0.00000   0.00001  -0.00001   0.00000   1.94461
    A4        1.87492   0.00000   0.00000  -0.00001   0.00000   1.87491
    A5        1.87677   0.00000   0.00000   0.00000   0.00000   1.87677
    A6        1.90387   0.00000   0.00000   0.00000  -0.00001   1.90386
    A7        1.95533   0.00000   0.00000   0.00002   0.00002   1.95535
    A8        1.91173   0.00000   0.00000  -0.00001  -0.00002   1.91171
    A9        1.91099   0.00000   0.00001   0.00000   0.00002   1.91100
   A10        1.91379   0.00000  -0.00003   0.00001  -0.00001   1.91377
   A11        1.91142   0.00000   0.00003  -0.00001   0.00002   1.91144
   A12        1.85804   0.00000  -0.00001  -0.00001  -0.00002   1.85802
   A13        2.26774   0.00000  -0.00003   0.00002  -0.00001   2.26773
   A14        2.18893   0.00000   0.00001   0.00000   0.00001   2.18894
   A15        1.82650   0.00000   0.00002  -0.00002   0.00000   1.82650
   A16        1.91233   0.00000  -0.00001   0.00002   0.00001   1.91234
   A17        2.23237   0.00000   0.00000   0.00000  -0.00001   2.23236
   A18        2.13831  -0.00001   0.00002  -0.00002   0.00000   2.13831
   A19        1.91428   0.00000  -0.00001   0.00002   0.00000   1.91428
   A20        2.18632   0.00000   0.00003  -0.00001   0.00002   2.18633
   A21        2.18256   0.00000  -0.00002   0.00000  -0.00002   2.18254
   A22        1.90362   0.00000   0.00001   0.00000   0.00001   1.90362
   A23        2.17079   0.00000  -0.00004   0.00001  -0.00003   2.17076
   A24        2.20878   0.00000   0.00003  -0.00001   0.00002   2.20880
   A25        1.86803  -0.00001   0.00001  -0.00002  -0.00001   1.86801
   A26        1.98847   0.00000  -0.00004  -0.00002  -0.00006   1.98841
   A27        2.41907   0.00001   0.00002   0.00005   0.00007   2.41915
   A28        1.94567   0.00000   0.00001  -0.00001   0.00000   1.94567
   A29        1.91487   0.00000   0.00000   0.00000   0.00000   1.91487
   A30        1.94558   0.00000   0.00000   0.00000   0.00000   1.94557
   A31        1.87477   0.00000   0.00001  -0.00001   0.00000   1.87477
   A32        1.90402   0.00000  -0.00001   0.00000  -0.00001   1.90401
   A33        1.87630   0.00000   0.00000   0.00002   0.00001   1.87631
   A34        1.95258  -0.00001   0.00000  -0.00001  -0.00001   1.95256
   A35        1.91213   0.00000   0.00001   0.00001   0.00001   1.91214
   A36        1.91139   0.00000   0.00000   0.00000   0.00000   1.91139
   A37        1.91480   0.00000   0.00002   0.00000   0.00002   1.91482
   A38        1.91268   0.00000  -0.00001   0.00000  -0.00001   1.91267
   A39        1.85785   0.00000  -0.00001   0.00001   0.00000   1.85785
   A40        2.26449   0.00001  -0.00002   0.00001  -0.00001   2.26448
   A41        2.19201  -0.00001   0.00002  -0.00002   0.00000   2.19201
   A42        1.82666   0.00000   0.00000   0.00001   0.00001   1.82667
   A43        1.91158   0.00000   0.00000  -0.00001  -0.00001   1.91157
   A44        2.23248   0.00000   0.00001   0.00000   0.00002   2.23250
   A45        2.13902   0.00000  -0.00001   0.00001  -0.00001   2.13902
   A46        1.91452   0.00000   0.00000   0.00000   0.00000   1.91452
   A47        2.18652   0.00000   0.00002   0.00000   0.00002   2.18653
   A48        2.18210   0.00000  -0.00002   0.00001  -0.00002   2.18208
   A49        1.90213   0.00000   0.00000  -0.00001  -0.00001   1.90212
   A50        2.17371   0.00000  -0.00001   0.00000  -0.00001   2.17370
   A51        2.20734   0.00000   0.00001   0.00001   0.00002   2.20736
   A52        1.86987   0.00000  -0.00001   0.00001   0.00001   1.86987
   A53        1.98764   0.00002  -0.00001   0.00007   0.00006   1.98770
   A54        2.41964  -0.00002   0.00003  -0.00009  -0.00006   2.41958
   A55        1.94663   0.00000   0.00001   0.00000   0.00001   1.94664
   A56        1.94781   0.00000   0.00000   0.00000   0.00000   1.94781
   A57        1.91499   0.00000   0.00000   0.00000   0.00000   1.91498
   A58        1.89701   0.00000   0.00000   0.00000   0.00000   1.89701
   A59        1.87971   0.00000   0.00000   0.00000   0.00000   1.87971
   A60        1.87504   0.00000   0.00000   0.00000   0.00000   1.87504
   A61        1.98765   0.00000   0.00003  -0.00001   0.00002   1.98767
   A62        1.90637   0.00000   0.00000   0.00001   0.00000   1.90637
   A63        1.90703   0.00000   0.00000   0.00000   0.00000   1.90703
   A64        1.90145   0.00000  -0.00002   0.00000  -0.00002   1.90143
   A65        1.90095   0.00000  -0.00001   0.00000   0.00000   1.90095
   A66        1.85580   0.00000   0.00000   0.00000   0.00000   1.85580
   A67        2.32059   0.00000   0.00004   0.00000   0.00004   2.32063
   A68        2.13223   0.00000  -0.00003  -0.00001  -0.00004   2.13219
   A69        1.83035   0.00000   0.00000   0.00000   0.00000   1.83035
   A70        1.90168   0.00000   0.00000   0.00000   0.00000   1.90168
   A71        2.24600   0.00000   0.00000   0.00000   0.00001   2.24601
   A72        2.13550   0.00000   0.00000   0.00000  -0.00001   2.13550
   A73        1.91517   0.00000   0.00000  -0.00001  -0.00001   1.91517
   A74        2.18228   0.00000  -0.00001   0.00000  -0.00001   2.18228
   A75        2.18570   0.00000   0.00001   0.00000   0.00001   2.18571
   A76        1.89858   0.00000   0.00000   0.00001   0.00001   1.89859
   A77        2.17415   0.00000   0.00001  -0.00001   0.00000   2.17415
   A78        2.21036   0.00000  -0.00001   0.00000  -0.00001   2.21035
   A79        1.87900   0.00000   0.00000  -0.00001  -0.00001   1.87899
   A80        2.24600   0.00001   0.00003   0.00001   0.00004   2.24604
   A81        2.15783  -0.00001  -0.00002   0.00000  -0.00003   2.15781
   A82        1.98526   0.00000  -0.00002   0.00001  -0.00001   1.98525
   A83        2.12302   0.00001   0.00007   0.00009   0.00015   2.12318
   A84        2.12114   0.00000  -0.00005  -0.00006  -0.00011   2.12103
   A85        2.75145  -0.00001   0.00008  -0.00006   0.00001   2.75147
   A86        1.66055   0.00001  -0.00003   0.00010   0.00007   1.66062
   A87        1.52219  -0.00001   0.00001   0.00004   0.00005   1.52224
   A88        1.64522   0.00000   0.00000  -0.00007  -0.00006   1.64516
   A89        1.52211   0.00000  -0.00003  -0.00009  -0.00012   1.52198
   A90        2.95821   0.00001   0.00010   0.00006   0.00016   2.95837
    D1       -3.14144   0.00000   0.00005   0.00002   0.00007  -3.14137
    D2        1.01408   0.00000   0.00009   0.00000   0.00009   1.01416
    D3       -1.01730   0.00000   0.00010   0.00002   0.00011  -1.01718
    D4        1.06672   0.00000   0.00005   0.00002   0.00007   1.06679
    D5       -1.06094   0.00000   0.00009   0.00000   0.00009  -1.06086
    D6       -3.09231   0.00000   0.00010   0.00001   0.00011  -3.09220
    D7       -1.06511   0.00000   0.00005   0.00002   0.00008  -1.06503
    D8        3.09041   0.00000   0.00009   0.00001   0.00010   3.09051
    D9        1.05904   0.00000   0.00009   0.00002   0.00012   1.05916
   D10       -0.02013   0.00000  -0.00054   0.00011  -0.00043  -0.02056
   D11        3.11328   0.00000  -0.00049   0.00005  -0.00044   3.11284
   D12        2.10635   0.00000  -0.00057   0.00011  -0.00045   2.10590
   D13       -1.04342   0.00000  -0.00051   0.00005  -0.00046  -1.04388
   D14       -2.14403   0.00000  -0.00058   0.00011  -0.00047  -2.14450
   D15        0.98938   0.00000  -0.00052   0.00004  -0.00048   0.98890
   D16        3.13462   0.00000   0.00012   0.00000   0.00012   3.13473
   D17        0.01302   0.00000   0.00016  -0.00002   0.00014   0.01316
   D18       -0.00009   0.00000   0.00007   0.00005   0.00012   0.00004
   D19       -3.12168   0.00000   0.00011   0.00004   0.00014  -3.12153
   D20       -3.13096   0.00000  -0.00013  -0.00005  -0.00019  -3.13115
   D21        0.01892   0.00000  -0.00008  -0.00005  -0.00013   0.01879
   D22        0.00415  -0.00001  -0.00009  -0.00010  -0.00019   0.00396
   D23       -3.12915   0.00000  -0.00004  -0.00010  -0.00014  -3.12929
   D24       -0.00402   0.00000  -0.00003   0.00002  -0.00001  -0.00403
   D25       -3.03845   0.00000   0.00007  -0.00008  -0.00001  -3.03846
   D26        3.11886   0.00000  -0.00007   0.00003  -0.00003   3.11883
   D27        0.08443   0.00000   0.00003  -0.00006  -0.00003   0.08440
   D28       -0.00687   0.00001   0.00007   0.00012   0.00019  -0.00667
   D29        3.13619   0.00000   0.00012   0.00001   0.00013   3.13632
   D30        3.12646   0.00001   0.00002   0.00012   0.00014   3.12660
   D31       -0.01368   0.00000   0.00007   0.00001   0.00008  -0.01360
   D32        0.00659   0.00000  -0.00002  -0.00009  -0.00011   0.00648
   D33        2.99979   0.00000  -0.00017   0.00004  -0.00013   2.99966
   D34       -3.13651   0.00000  -0.00007   0.00002  -0.00005  -3.13655
   D35       -0.14330   0.00000  -0.00022   0.00015  -0.00007  -0.14337
   D36        0.27399   0.00000  -0.00005  -0.00018  -0.00022   0.27377
   D37        2.27291  -0.00001  -0.00002  -0.00018  -0.00020   2.27271
   D38       -1.04783   0.00000   0.00008  -0.00009  -0.00001  -1.04784
   D39       -2.71233   0.00000   0.00010  -0.00031  -0.00020  -2.71253
   D40       -0.71341  -0.00001   0.00013  -0.00031  -0.00018  -0.71359
   D41        2.24904   0.00000   0.00023  -0.00022   0.00001   2.24905
   D42       -1.06839   0.00000   0.00014  -0.00017  -0.00003  -1.06842
   D43        1.05900   0.00000   0.00017  -0.00017  -0.00001   1.05899
   D44        3.09061   0.00000   0.00016  -0.00016   0.00000   3.09060
   D45        3.14029   0.00000   0.00013  -0.00015  -0.00003   3.14027
   D46       -1.01550   0.00000   0.00015  -0.00016   0.00000  -1.01551
   D47        1.01611   0.00000   0.00014  -0.00014   0.00000   1.01611
   D48        1.06395   0.00000   0.00014  -0.00018  -0.00004   1.06391
   D49       -3.09184   0.00000   0.00016  -0.00018  -0.00002  -3.09186
   D50       -1.06023   0.00000   0.00015  -0.00017  -0.00001  -1.06025
   D51        0.01834   0.00000  -0.00037  -0.00006  -0.00043   0.01791
   D52       -3.11600   0.00000  -0.00028  -0.00008  -0.00036  -3.11636
   D53       -2.10751   0.00000  -0.00039  -0.00006  -0.00045  -2.10796
   D54        1.04133   0.00000  -0.00029  -0.00008  -0.00038   1.04095
   D55        2.14179   0.00000  -0.00038  -0.00007  -0.00045   2.14134
   D56       -0.99256   0.00000  -0.00029  -0.00009  -0.00038  -0.99293
   D57       -3.13503   0.00000   0.00005  -0.00005   0.00000  -3.13502
   D58       -0.00872   0.00000   0.00018  -0.00011   0.00007  -0.00864
   D59        0.00047   0.00000  -0.00003  -0.00003  -0.00006   0.00041
   D60        3.12678   0.00000   0.00010  -0.00009   0.00001   3.12679
   D61        3.13178   0.00000  -0.00006   0.00004  -0.00003   3.13175
   D62       -0.02028   0.00000  -0.00011   0.00004  -0.00007  -0.02035
   D63       -0.00405   0.00000   0.00001   0.00002   0.00003  -0.00402
   D64        3.12708   0.00000  -0.00003   0.00002  -0.00001   3.12706
   D65        0.00328   0.00000   0.00004   0.00003   0.00007   0.00335
   D66        3.04944   0.00000   0.00013   0.00000   0.00013   3.04957
   D67       -3.12400   0.00000  -0.00008   0.00008   0.00000  -3.12400
   D68       -0.07785   0.00000   0.00001   0.00006   0.00007  -0.07778
   D69        0.00630   0.00000   0.00001   0.00000   0.00001   0.00631
   D70       -3.13793   0.00000  -0.00001   0.00003   0.00003  -3.13790
   D71       -3.12487   0.00000   0.00006   0.00000   0.00005  -3.12481
   D72        0.01410   0.00000   0.00004   0.00003   0.00007   0.01416
   D73       -0.00580   0.00000  -0.00003  -0.00002  -0.00005  -0.00585
   D74       -3.01516   0.00000  -0.00015   0.00000  -0.00015  -3.01531
   D75        3.13849   0.00000  -0.00001  -0.00005  -0.00006   3.13842
   D76        0.12913   0.00000  -0.00013  -0.00003  -0.00017   0.12897
   D77       -0.21561   0.00000   0.00020   0.00000   0.00019  -0.21541
   D78       -2.21728   0.00000   0.00017  -0.00003   0.00014  -2.21713
   D79        1.10623   0.00000   0.00008  -0.00007   0.00001   1.10624
   D80        2.78774   0.00000   0.00033  -0.00003   0.00030   2.78804
   D81        0.78608   0.00000   0.00030  -0.00006   0.00025   0.78632
   D82       -2.17360   0.00000   0.00021  -0.00009   0.00012  -2.17349
   D83       -1.05727   0.00000  -0.00002  -0.00001  -0.00003  -1.05730
   D84        3.09595   0.00000  -0.00002   0.00000  -0.00002   3.09594
   D85        1.07253   0.00000  -0.00002  -0.00001  -0.00002   1.07251
   D86        1.06832   0.00000  -0.00002  -0.00001  -0.00003   1.06829
   D87       -1.06164   0.00000  -0.00002   0.00000  -0.00002  -1.06166
   D88       -3.08506   0.00000  -0.00001  -0.00001  -0.00002  -3.08508
   D89       -3.13861   0.00000  -0.00002  -0.00001  -0.00003  -3.13864
   D90        1.01462   0.00000  -0.00002   0.00000  -0.00002   1.01460
   D91       -1.00880   0.00000  -0.00001  -0.00001  -0.00002  -1.00882
   D92       -0.15277   0.00000   0.00005  -0.00008  -0.00003  -0.15280
   D93        2.99654   0.00000   0.00011  -0.00007   0.00004   2.99658
   D94        1.97990   0.00000   0.00005  -0.00008  -0.00003   1.97987
   D95       -1.15398   0.00000   0.00011  -0.00007   0.00004  -1.15393
   D96       -2.28593   0.00000   0.00004  -0.00008  -0.00004  -2.28596
   D97        0.86338   0.00000   0.00010  -0.00007   0.00004   0.86342
   D98       -3.13390   0.00000   0.00003  -0.00001   0.00002  -3.13388
   D99        0.00838   0.00000   0.00005   0.00002   0.00007   0.00845
   D100       0.00093   0.00000  -0.00002  -0.00002  -0.00005   0.00089
   D101      -3.13997   0.00000   0.00000   0.00001   0.00001  -3.13996
   D102       3.13533   0.00000  -0.00008  -0.00001  -0.00009   3.13523
   D103      -0.01426   0.00000  -0.00005  -0.00003  -0.00007  -0.01434
   D104      -0.00042   0.00000  -0.00004   0.00000  -0.00004  -0.00046
   D105       3.13317   0.00000   0.00000  -0.00002  -0.00002   3.13315
   D106      -0.00112   0.00000   0.00007   0.00004   0.00011  -0.00101
   D107      -3.11456   0.00000   0.00001  -0.00010  -0.00009  -3.11466
   D108       3.13983   0.00000   0.00006   0.00000   0.00006   3.13989
   D109       0.02639   0.00000   0.00000  -0.00014  -0.00014   0.02625
   D110      -0.00027   0.00000   0.00009   0.00002   0.00011  -0.00015
   D111       3.12798   0.00000  -0.00006  -0.00003  -0.00009   3.12788
   D112      -3.13384   0.00000   0.00005   0.00004   0.00009  -3.13375
   D113      -0.00560   0.00000  -0.00010  -0.00001  -0.00011  -0.00571
   D114       0.00084   0.00000  -0.00010  -0.00004  -0.00014   0.00071
   D115       3.11604   0.00000  -0.00004   0.00010   0.00006   3.11610
   D116      -3.12705   0.00000   0.00006   0.00002   0.00007  -3.12698
   D117      -0.01185   0.00000   0.00012   0.00015   0.00027  -0.01158
   D118      -1.61167   0.00001  -0.00029   0.00001  -0.00028  -1.61194
   D119       1.17561   0.00000  -0.00021  -0.00005  -0.00026   1.17534
   D120       2.88122   0.00000  -0.00030  -0.00088  -0.00117   2.88004
   D121       1.56215   0.00000  -0.00036  -0.00016  -0.00052   1.56163
   D122      -1.93376  -0.00001  -0.00029  -0.00021  -0.00050  -1.93426
   D123      -0.22815  -0.00001  -0.00037  -0.00104  -0.00141  -0.22957
   D124      -0.38103   0.00000  -0.00037   0.00010  -0.00027  -0.38131
   D125       3.13852   0.00000  -0.00046   0.00015  -0.00030   3.13822
   D126       1.42169   0.00001  -0.00037   0.00098   0.00061   1.42230
   D127       3.12862  -0.00001  -0.00034  -0.00005  -0.00038   3.12824
   D128       0.36499   0.00000  -0.00042   0.00001  -0.00041   0.36458
   D129      -1.35184   0.00000  -0.00034   0.00084   0.00050  -1.35134
         Item               Value     Threshold  Converged?
 Maximum Force            0.000031     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.001868     0.001800     NO 
 RMS     Displacement     0.000440     0.001200     YES
 Predicted change in Energy=-3.507025D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384218   -2.648136    3.075851
      2          6           0       -2.579558   -3.725564    2.309662
      3          6           0       -1.667066   -3.120745    1.277086
      4          6           0       -1.479431   -1.798139    0.925377
      5          7           0       -0.788673   -3.836855    0.447785
      6          6           0       -0.105199   -2.968118   -0.358800
      7          7           0       -0.508840   -1.713641   -0.094647
      8          6           0       -2.046015    4.208497    2.700645
      9          6           0       -1.012151    4.857165    1.748730
     10          6           0       -0.419591    3.853728    0.797097
     11          6           0       -0.682019    2.504472    0.660049
     12          7           0        0.564680    4.124263   -0.167806
     13          6           0        0.874776    2.975886   -0.844934
     14          7           0        0.125308    1.969075   -0.364388
     15          6           0        5.226609    0.279541    2.435483
     16          6           0        5.303826   -0.348266    1.028632
     17          6           0        3.991871   -0.347677    0.287387
     18          6           0        2.691656   -0.038529    0.664882
     19          7           0        3.896609   -0.717190   -1.063357
     20          6           0        2.597521   -0.632964   -1.473624
     21          7           0        1.841020   -0.221314   -0.437154
     22          1           0       -4.033086   -3.127982    3.814898
     23          1           0       -4.027041   -2.070041    2.400349
     24          1           0       -2.720883   -1.960906    3.615214
     25          1           0       -3.273483   -4.426828    1.824509
     26          1           0       -1.986986   -4.316732    3.022320
     27          1           0       -1.956424   -0.928707    1.343526
     28          1           0       -0.681259   -4.846156    0.440652
     29          1           0        0.633855   -3.265041   -1.084346
     30          1           0       -2.888556    3.777974    2.145365
     31          1           0       -2.452551    4.967219    3.376357
     32          1           0       -1.587426    3.427330    3.319337
     33          1           0       -1.491842    5.667666    1.181637
     34          1           0       -0.210535    5.322810    2.339557
     35          1           0       -1.371519    1.903790    1.227800
     36          1           0        0.977711    5.034450   -0.344719
     37          1           0        1.604213    2.910682   -1.635499
     38          1           0        4.913063    1.329650    2.391078
     39          1           0        4.531650   -0.267720    3.084374
     40          1           0        6.212528    0.246453    2.909234
     41          1           0        5.665643   -1.383516    1.113327
     42          1           0        6.051522    0.192638    0.430462
     43          1           0        2.329708    0.291843    1.623626
     44          1           0        4.678036   -0.997203   -1.647306
     45          1           0        2.256015   -0.851606   -2.472879
     46          8           0       -1.884212    0.362146   -1.024765
     47          1           0       -2.477297   -0.381503   -1.243994
     48          1           0       -2.201772    1.226600   -1.347992
     49         28           0       -0.020920    0.075588   -0.553686
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547699   0.000000
     3  C    2.531309   1.504879   0.000000
     4  C    2.995871   2.615624   1.381373   0.000000
     5  N    3.880288   2.585777   1.404325   2.204904   0.000000
     6  C    4.759325   3.717104   2.266903   2.215057   1.368364
     7  N    4.380997   3.757181   2.281027   1.410545   2.209204
     8  C    6.996069   7.961586   7.475822   6.289060   8.448904
     9  C    7.982323   8.742691   8.018629   6.722302   8.793656
    10  C    7.500397   8.024897   7.101398   5.751810   7.707354
    11  C    6.299789   6.718275   5.744051   4.383917   6.345775
    12  N    8.484131   8.811575   7.717418   6.359897   8.098761
    13  C    8.071010   8.172719   6.937783   5.609600   7.131033
    14  N    6.743192   6.848047   5.640329   4.293086   5.933280
    15  C    9.117439   8.774562   7.773453   7.181096   7.555083
    16  C    9.217516   8.671501   7.506111   6.937245   7.044586
    17  C    8.214276   7.660509   6.379105   5.696141   5.920616
    18  C    7.038398   6.639670   5.373388   4.534540   5.156268
    19  N    8.594884   7.897361   6.496863   5.833123   5.828184
    20  C    7.780734   7.118958   5.651739   4.871794   5.042127
    21  N    6.747872   6.274255   4.863331   3.920238   4.557471
    22  H    1.094291   2.176139   3.469667   4.079089   4.729288
    23  H    1.097141   2.200952   2.816945   2.956313   4.173867
    24  H    1.096910   2.199649   2.814711   2.966971   4.157551
    25  H    2.177582   1.099398   2.141519   3.307123   2.901331
    26  H    2.177001   1.099320   2.139760   3.316337   2.880012
    27  H    2.827716   3.023925   2.212052   1.076236   3.259343
    28  H    4.368244   2.890063   2.156034   3.187859   1.015026
    29  H    5.816590   4.696530   3.300215   3.264470   2.167483
    30  H    6.512018   7.511695   7.059623   5.879375   8.079413
    31  H    7.678017   8.758907   8.392800   7.261153   9.426386
    32  H    6.340271   7.291616   6.859623   5.748760   7.851892
    33  H    8.736229   9.523042   8.790676   7.470213   9.558709
    34  H    8.611060   9.353407   8.633883   7.370069   9.370833
    35  H    5.309074   5.858276   5.033460   3.715829   5.822640
    36  H    9.473587   9.820272   8.725382   7.371226   9.080101
    37  H    8.830725   8.781116   7.454028   6.183846   7.456221
    38  H    9.226947   9.038871   8.021539   7.266039   7.935929
    39  H    8.266040   7.945197   7.059045   6.567842   6.927927
    40  H   10.025165   9.666291   8.722954   8.202578   8.470476
    41  H    9.346161   8.654464   7.537466   7.159561   6.936859
    42  H   10.203002   9.663294   8.442267   7.805344   7.938853
    43  H    6.587972   6.380525   5.266882   4.400582   5.305945
    44  H    9.488610   8.704839   7.302179   6.721205   6.506761
    45  H    8.113454   7.383434   5.882329   5.137862   5.168376
    46  O    5.303477   5.320835   4.180455   2.938322   4.582600
    47  H    4.961974   4.880745   3.809956   2.776467   4.201550
    48  H    5.998511   6.168069   5.106502   3.852147   5.555200
    49  Ni   5.648361   5.403161   4.034609   2.797452   4.110913
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344030   0.000000
     8  C    8.039327   6.726684   0.000000
     9  C    8.154711   6.843015   1.547832   0.000000
    10  C    6.926220   5.639039   2.528756   1.504533   0.000000
    11  C    5.596429   4.288593   2.988012   2.613308   1.381355
    12  N    7.126506   5.936238   3.879540   2.587789   1.404641
    13  C    6.043828   4.946613   4.756204   3.718441   2.267655
    14  N    4.942575   3.746638   4.373108   3.755016   2.279885
    15  C    6.839845   6.577971   8.270312   7.768424   6.880312
    16  C    6.168156   6.075614   8.807944   8.216241   7.104073
    17  C    4.906144   4.718920   7.939685   7.366556   6.113314
    18  C    4.177656   3.691348   6.680350   6.233838   4.984676
    19  N    4.645164   4.619447   8.587484   7.942116   6.556231
    20  C    3.741721   3.566359   7.901055   7.318115   5.864259
    21  N    3.367320   2.804673   6.676679   6.221706   4.820758
    22  H    5.733551   5.450249   7.682053   8.783944   8.420733
    23  H    4.878554   4.327790   6.590499   7.582898   7.118648
    24  H    4.863030   4.326354   6.273230   7.272524   6.859132
    25  H    4.114936   4.322939   8.766021   9.555725   8.818610
    26  H    4.097787   4.321630   8.531500   9.313040   8.611896
    27  H    3.237923   2.186312   5.314195   5.876407   5.052932
    28  H    2.120848   3.182598   9.431695   9.796684   8.711114
    29  H    1.077395   2.166125   8.795545   8.758190   7.438175
    30  H    7.715419   6.390504   1.097070   2.200652   2.814135
    31  H    9.079154   7.775588   1.094312   2.176243   3.467762
    32  H    7.525122   6.264840   1.096953   2.200494   2.812001
    33  H    8.881019   7.555057   2.177996   1.099368   2.141954
    34  H    8.719616   7.451575   2.177398   1.099314   2.140348
    35  H    5.277912   3.947009   2.817071   3.020421   2.212223
    36  H    8.075518   6.914412   4.370281   2.893703   2.156456
    37  H    6.253986   5.312586   5.814691   4.699699   3.301915
    38  H    7.156507   6.696079   7.537397   6.925615   6.111378
    39  H    6.375576   6.132161   7.965516   7.666950   6.836136
    40  H    7.805587   7.618534   9.162142   8.648782   7.839551
    41  H    6.162851   6.300192   9.657113   9.162028   8.034848
    42  H    6.965524   6.851860   9.319386   8.566862   7.444011
    43  H    4.526161   3.877084   5.970519   5.659138   4.574802
    44  H    5.331425   5.461475   9.550751   8.842224   7.449324
    45  H    3.811074   3.747467   8.418875   7.816199   6.323905
    46  O    3.833935   2.658131   5.357170   5.353313   4.201838
    47  H    3.619530   2.640154   6.067477   6.208598   5.131996
    48  H    4.792680   3.616892   5.030649   4.917915   3.831367
    49  Ni   3.051104   1.910529   5.636720   5.398809   4.032108
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205295   0.000000
    13  C    2.216036   1.368734   0.000000
    14  N    1.409927   2.208286   1.343985   0.000000
    15  C    6.558534   6.579710   6.080285   6.059462   0.000000
    16  C    6.641107   6.625291   5.846086   5.841886   1.542509
    17  C    5.488067   5.652529   4.695157   4.554390   2.555836
    18  C    4.224755   4.748287   3.829790   3.417018   3.108406
    19  N    5.857736   5.945034   4.776818   4.682659   3.873533
    20  C    5.015121   5.335617   4.048073   3.756707   4.798530
    21  N    3.872917   4.537140   3.364818   2.783302   4.468233
    22  H    7.273738   9.465540   9.113636   7.793501   9.962728
    23  H    5.928236   8.127036   7.747325   6.418740   9.547346
    24  H    5.729709   7.882603   7.562644   6.275570   8.341102
    25  H    7.490966   9.582378   8.895738   7.566414   9.735233
    26  H    7.335672   9.377542   8.736567   7.446002   8.573567
    27  H    3.725314   5.845733   5.296310   3.955719   7.365337
    28  H    7.353902   9.076950   8.078262   6.909850   8.071867
    29  H    6.169417   7.446250   6.250162   5.307818   6.785768
    30  H    2.949030   4.170793   4.873182   4.319068   8.841895
    31  H    4.071639   4.730259   5.731999   5.443105   9.045942
    32  H    2.956898   4.156614   4.858745   4.316225   7.557833
    33  H    3.306610   2.903855   4.117470   4.322608   8.702966
    34  H    3.314524   2.885193   4.102065   4.321069   7.416623
    35  H    1.076370   3.259921   3.239053   2.186279   6.901592
    36  H    3.188268   1.015053   2.120966   3.181745   6.956423
    37  H    3.265180   2.169684   1.077646   2.165527   6.051244
    38  H    5.973409   5.767685   5.430435   5.560941   1.096819
    39  H    6.383161   6.753002   6.271616   6.026032   1.097051
    40  H    7.595543   7.510245   7.073555   7.123081   1.094336
    41  H    7.457527   7.615560   6.766947   6.642200   2.169471
    42  H    7.123051   6.776506   6.014299   6.237590   2.169826
    43  H    3.859366   4.583884   3.926156   3.409500   3.008538
    44  H    6.805571   6.733352   5.558239   5.583191   4.312792
    45  H    5.450737   5.738750   4.382661   4.116053   5.847730
    46  O    2.978829   4.570008   3.804732   2.656405   7.908471
    47  H    3.895799   5.541997   4.761061   3.615588   8.563043
    48  H    2.823975   4.176427   3.574663   2.633258   8.390021
    49  Ni   2.794581   4.108966   3.049397   1.908536   6.042623
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506874   0.000000
    18  C    2.655501   1.388753   0.000000
    19  N    2.548094   1.403612   2.213437   0.000000
    20  C    3.696813   2.264235   2.221580   1.364934   0.000000
    21  N    3.762402   2.273123   1.404091   2.205327   1.347597
    22  H   10.132523   9.196378   8.042977   9.617139   8.840731
    23  H    9.587033   8.469598   7.230475   8.752811   7.807539
    24  H    8.584111   7.664072   6.457210   8.199210   7.479646
    25  H    9.530914   8.472756   7.495651   8.573880   7.729151
    26  H    8.536946   7.679843   6.763891   8.016617   7.402794
    27  H    7.290219   6.069204   4.780964   6.332126   5.363041
    28  H    7.509859   6.488294   5.877084   6.345651   5.671494
    29  H    5.897532   4.654991   4.207698   4.139752   3.306864
    30  H    9.240567   8.234887   6.920715   8.748764   7.915206
    31  H    9.691624   8.906202   7.672840   9.609132   8.965912
    32  H    8.184852   7.387283   6.113007   8.152282   7.547996
    33  H    9.077222   8.188721   7.094318   8.651115   7.966884
    34  H    8.017967   7.350240   6.322277   8.057919   7.608992
    35  H    7.047812   5.892320   4.538597   6.314437   5.430109
    36  H    7.040951   6.200968   5.449037   6.489820   6.001482
    37  H    5.604058   4.473847   3.895141   4.329420   3.683787
    38  H    2.196442   2.843859   3.128309   4.141963   4.914215
    39  H    2.197457   2.849717   3.048286   4.220068   4.964836
    40  H    2.171657   3.486888   4.185078   4.698252   5.749008
    41  H    1.099921   2.134631   3.294646   2.882954   4.082771
    42  H    1.099743   2.134144   3.375958   2.775415   4.029551
    43  H    3.099860   2.226501   1.076728   3.270047   3.243447
    44  H    2.823717   2.153078   3.195462   1.014904   2.119287
    45  H    4.669377   3.299426   3.270538   2.167111   1.078398
    46  O    7.509262   6.062503   4.894283   5.880846   4.612769
    47  H    8.106282   6.648038   5.520825   6.385295   5.086230
    48  H    8.028857   6.596517   5.440390   6.406996   5.148492
    49  Ni   5.571023   4.121777   2.975902   4.029304   2.864360
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.812412   0.000000
    23  H    6.775201   1.766417   0.000000
    24  H    6.344984   1.767433   1.787137   0.000000
    25  H    6.997115   2.495124   2.540450   3.097218   0.000000
    26  H    6.587415   2.495562   3.097789   2.537724   1.761235
    27  H    4.253446   3.906023   2.589782   2.609674   3.768665
    28  H    5.340562   5.056917   4.768804   4.750009   2.968253
    29  H    3.337721   6.767696   5.940966   5.919535   5.007842
    30  H    6.710634   7.196494   5.963258   5.926492   8.220091
    31  H    7.739412   8.259703   7.276994   6.937432   9.556688
    32  H    6.259239   7.014197   6.084189   5.514105   8.170991
    33  H    6.957625   9.526564   8.233140   8.101108  10.270654
    34  H    6.531180   9.391721   8.320075   7.809075  10.232417
    35  H    4.196254   6.252659   4.921178   4.738818   6.637036
    36  H    5.326997  10.442021   9.113547   8.848484  10.596885
    37  H    3.361772   9.897042   8.532683   8.367126   9.465866
    38  H    4.454417  10.096104   9.564698   8.402582  10.023850
    39  H    4.432019   9.059220   8.773110   7.466452   8.933395
    40  H    5.525142  10.824955  10.510656   9.229121  10.630174
    41  H    4.287474  10.217973   9.801829   8.770782   9.469715
    42  H    4.318846  11.143619  10.515589   9.577864  10.499455
    43  H    2.179210   7.548644   6.825691   5.877905   7.328162
    44  H    3.180429  10.500454   9.659858   9.130544   9.329656
    45  H    2.171098   9.179914   8.044235   7.941343   7.862894
    46  O    3.816159   6.342003   4.715788   5.256043   5.743058
    47  H    4.395966   5.962887   4.305125   5.115246   5.139482
    48  H    4.389790   6.997966   5.315026   5.921408   6.570736
    49  Ni   1.889061   6.741281   5.420245   5.368131   6.042080
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.781269   0.000000
    28  H    2.941127   4.217539   0.000000
    29  H    4.983931   4.250007   2.560287   0.000000
    30  H    8.191834   4.864634   9.063876   8.511314   0.000000
    31  H    9.302357   6.256236  10.395104   9.858695   1.766280
    32  H    7.760049   4.797401   8.806734   8.313504   1.787206
    33  H   10.164718   6.614695  10.571025   9.457617   2.539787
    34  H    9.825615   6.566709  10.355448   9.283710   3.097746
    35  H    6.503383   2.894571   6.830654   6.007025   2.579902
    36  H   10.371643   6.857008  10.049645   8.339474   4.767313
    37  H    9.318127   6.024420   8.348792   6.275740   5.935664
    38  H    8.938163   7.306667   8.558106   7.176446   8.180460
    39  H    7.674045   6.750005   7.424673   6.446314   8.503461
    40  H    9.384427   8.400251   8.919242   7.707196   9.792083
    41  H    8.414911   7.639093   7.261235   5.804205  10.043923
    42  H    9.574432   8.137462   8.409512   6.603128   9.783687
    43  H    6.467546   4.465325   6.071605   4.781261   6.297270
    44  H    8.789038   7.277762   6.920697   4.670697   9.718024
    45  H    7.759340   5.684675   5.750884   3.222436   8.320325
    46  O    6.187194   2.698207   5.542649   4.415959   4.767212
    47  H    5.824763   2.695552   5.098717   4.244943   5.381277
    48  H    7.062173   3.456850   6.510728   5.318376   4.380037
    49  Ni   5.995474   2.890363   5.064418   3.445305   5.405172
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.767187   0.000000
    33  H    2.496074   3.098065   0.000000
    34  H    2.495603   2.539417   1.761094   0.000000
    35  H    3.894808   2.596598   3.766082   3.778040   0.000000
    36  H    5.061386   4.752691   2.971434   2.949647   4.218143
    37  H    6.767967   5.916408   5.012262   4.991266   4.250564
    38  H    8.273751   6.893350   7.829683   6.496093   6.417072
    39  H    8.733207   7.152041   8.667853   7.368656   6.558180
    40  H    9.878636   8.433591   9.577655   8.206685   7.943032
    41  H   10.552640   8.978737  10.047558   9.000439   7.767955
    42  H   10.187943   8.784211   9.351071   8.317250   7.659329
    43  H    6.913842   5.296287   6.610527   5.681198   4.056369
    44  H   10.566778   9.137836   9.512665   8.929488   7.299254
    45  H    9.499626   8.162788   8.360791   8.207729   5.869091
    46  O    6.395278   5.324910   5.759402   6.223186   2.777332
    47  H    7.068033   6.010248   6.591453   7.107688   3.543314
    48  H    6.031135   5.196595   5.160048   5.860202   2.789733
    49  Ni   6.729497   5.356158   6.037077   5.995010   2.887929
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563007   0.000000
    38  H    6.057815   5.446235   0.000000
    39  H    7.245837   6.399166   1.782617   0.000000
    40  H    7.804898   6.999234   1.769297   1.766465   0.000000
    41  H    8.080401   6.518542   3.091972   2.532975   2.486194
    42  H    7.056033   5.606649   2.536317   3.092764   2.484579
    43  H    5.309858   4.243413   2.887862   2.701008   4.090372
    44  H    7.195135   4.971930   4.666693   4.789819   4.966226
    45  H    6.388175   3.909074   5.956162   6.033448   6.769555
    46  O    5.521185   4.363157   7.668572   7.644936   9.002607
    47  H    6.486781   5.258373   8.411850   8.238511   9.651772
    48  H    5.061165   4.171848   8.038168   8.198648   9.480776
    49  Ni   5.062731   3.442257   5.881198   5.837742   7.132804
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760531   0.000000
    43  H    3.767717   3.909652   0.000000
    44  H    2.957313   2.760308   4.227917   0.000000
    45  H    4.976883   4.891391   4.253735   2.562997   0.000000
    46  O    8.038599   8.069838   4.977553   6.730415   4.551011
    47  H    8.536302   8.710579   5.637724   7.193090   4.912779
    48  H    8.646792   8.505812   5.498963   7.236480   5.045411
    49  Ni   6.102861   6.152788   3.211371   4.942375   3.118881
                   46         47         48         49
    46  O    0.000000
    47  H    0.976128   0.000000
    48  H    0.976013   1.634847   0.000000
    49  Ni   1.943164   2.592151   2.590727   0.000000
 Stoichiometry    C15H26N6NiO(2+)
 Framework group  C1[X(C15H26N6NiO)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.608688    1.979938    1.889382
      2          6           0       -5.004863    0.607615    1.293438
      3          6           0       -3.907242    0.021645    0.446960
      4          6           0       -2.663681    0.532505    0.129517
      5          7           0       -3.954856   -1.224332   -0.199109
      6          6           0       -2.781067   -1.441763   -0.867961
      7          7           0       -1.972179   -0.383096   -0.690933
      8          6           0        1.892667    4.559359    1.734637
      9          6           0        3.084288    3.910364    0.989901
     10          6           0        2.654429    2.723225    0.171646
     11          6           0        1.396197    2.181159   -0.004874
     12          7           0        3.503796    1.906675   -0.593101
     13          6           0        2.774017    0.916770   -1.193886
     14          7           0        1.480982    1.061008   -0.856913
     15          6           0        2.529012   -3.609468    2.858645
     16          6           0        2.181905   -4.240562    1.494618
     17          6           0        1.550776   -3.279507    0.520596
     18          6           0        1.075121   -1.980791    0.646000
     19          7           0        1.322083   -3.618825   -0.822046
     20          6           0        0.735581   -2.569774   -1.469001
     21          7           0        0.573187   -1.557017   -0.594947
     22          1           0       -5.431374    2.370238    2.496282
     23          1           0       -4.403126    2.716061    1.102245
     24          1           0       -3.729475    1.895409    2.539805
     25          1           0       -5.917558    0.718329    0.690606
     26          1           0       -5.251985   -0.088354    2.107725
     27          1           0       -2.231924    1.466110    0.446139
     28          1           0       -4.742390   -1.864428   -0.180528
     29          1           0       -2.562298   -2.327834   -1.440497
     30          1           0        1.133974    4.928810    1.033600
     31          1           0        2.244261    5.415816    2.318059
     32          1           0        1.423592    3.854936    2.432535
     33          1           0        3.561576    4.656405    0.338573
     34          1           0        3.846975    3.599428    1.717993
     35          1           0        0.467188    2.511562    0.426805
     36          1           0        4.505588    2.035091   -0.694371
     37          1           0        3.188185    0.154612   -1.833342
     38          1           0        3.245157   -2.785774    2.750582
     39          1           0        1.633909   -3.232450    3.368712
     40          1           0        2.984086   -4.362824    3.508979
     41          1           0        1.500180   -5.089415    1.651225
     42          1           0        3.095024   -4.656319    1.044292
     43          1           0        1.063968   -1.349403    1.518105
     44          1           0        1.563916   -4.507876   -1.247645
     45          1           0        0.466792   -2.567971   -2.513363
     46          8           0       -0.879677    1.731959   -1.873575
     47          1           0       -1.799784    1.779138   -2.196070
     48          1           0       -0.294010    2.413067   -2.255264
     49         28           0       -0.165887    0.118099   -1.060034
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2046716      0.1805468      0.1213703
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       91 beta electrons
       nuclear repulsion energy      2236.2874324694 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13280 LenP2D=   52547.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.43D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Ni_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000006   -0.000030    0.000018 Ang=   0.00 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1159.76613983     A.U. after    9 cycles
            NFock=  9  Conv=0.74D-08     -V/T= 2.0636
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13280 LenP2D=   52547.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000002339   -0.000008483   -0.000001079
      3        6          -0.000000493    0.000004223    0.000002084
      4        6           0.000007862   -0.000005155    0.000000055
      5        7          -0.000000678    0.000004985   -0.000009848
      6        6          -0.000003955   -0.000025515   -0.000006033
      7        7          -0.000021426    0.000021992    0.000016992
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000011310    0.000005966   -0.000010828
     10        6          -0.000005899   -0.000007772    0.000025546
     11        6          -0.000000877    0.000011874   -0.000016917
     12        7           0.000006512   -0.000000210   -0.000017326
     13        6          -0.000003547    0.000003298   -0.000002913
     14        7          -0.000016035   -0.000011004    0.000017143
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000001168   -0.000001552   -0.000002431
     17        6           0.000004909   -0.000002792    0.000000886
     18        6          -0.000000029    0.000004629   -0.000009521
     19        7           0.000001394   -0.000001377    0.000002767
     20        6          -0.000006512   -0.000002118   -0.000003325
     21        7          -0.000000315    0.000034811    0.000017475
     22        1          -0.000000797   -0.000000561   -0.000001247
     23        1           0.000001429   -0.000000245    0.000000992
     24        1          -0.000000663    0.000001091   -0.000002572
     25        1          -0.000000628    0.000001942    0.000001776
     26        1           0.000001305   -0.000000454   -0.000002126
     27        1           0.000000152    0.000000903   -0.000003757
     28        1          -0.000000241   -0.000000775    0.000002079
     29        1           0.000003806    0.000002379    0.000004489
     30        1          -0.000000094    0.000001913   -0.000000443
     31        1          -0.000000528   -0.000000658   -0.000002783
     32        1           0.000000274    0.000002047   -0.000004601
     33        1          -0.000000693   -0.000000457    0.000000895
     34        1          -0.000003290   -0.000000865   -0.000001069
     35        1           0.000005200   -0.000002395    0.000005270
     36        1          -0.000001011    0.000001501    0.000003614
     37        1           0.000001842   -0.000001032    0.000002869
     38        1           0.000000011   -0.000000450   -0.000000916
     39        1           0.000000513    0.000000154   -0.000000119
     40        1           0.000000158    0.000000047    0.000000434
     41        1           0.000000360    0.000000971   -0.000000411
     42        1           0.000000609    0.000000934    0.000000640
     43        1           0.000000416   -0.000001230    0.000000078
     44        1          -0.000000181   -0.000000059   -0.000000534
     45        1           0.000000979    0.000000210   -0.000000662
     46        8           0.000030977    0.000001250   -0.000004009
     47        1          -0.000001552   -0.000001532    0.000007028
     48        1          -0.000006069    0.000017146   -0.000002712
     49       28           0.000001589   -0.000046852   -0.000020816
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000046852 RMS     0.000008543

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000019984 RMS     0.000003576
 Search for a local minimum.
 Step number  31 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   17   18   19   20   21
                                                     22   23   24   25   26
                                                     27   28   29   30   31
 DE= -1.14D-07 DEPred=-3.51D-08 R= 3.26D+00
 Trust test= 3.26D+00 RLast= 2.94D-03 DXMaxT set to 3.00D+00
 ITU=  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00132   0.00182   0.00205   0.00230   0.00244
     Eigenvalues ---    0.00274   0.00409   0.00449   0.00740   0.00984
     Eigenvalues ---    0.01202   0.01396   0.01435   0.01495   0.01558
     Eigenvalues ---    0.01624   0.01819   0.01862   0.01865   0.01963
     Eigenvalues ---    0.01972   0.02040   0.02065   0.02217   0.02266
     Eigenvalues ---    0.02320   0.02441   0.03267   0.03605   0.03955
     Eigenvalues ---    0.04145   0.04216   0.04344   0.04520   0.04720
     Eigenvalues ---    0.04863   0.05280   0.05304   0.05316   0.05381
     Eigenvalues ---    0.05397   0.05471   0.05574   0.05602   0.05637
     Eigenvalues ---    0.05799   0.08004   0.09307   0.09365   0.09599
     Eigenvalues ---    0.10554   0.11346   0.12102   0.12450   0.12721
     Eigenvalues ---    0.13006   0.13122   0.14339   0.15476   0.15904
     Eigenvalues ---    0.15986   0.15997   0.15998   0.16000   0.16001
     Eigenvalues ---    0.16001   0.16002   0.16006   0.16008   0.16015
     Eigenvalues ---    0.16019   0.16033   0.16072   0.16101   0.16109
     Eigenvalues ---    0.16131   0.16356   0.16503   0.21164   0.22125
     Eigenvalues ---    0.22224   0.22855   0.22860   0.23248   0.23355
     Eigenvalues ---    0.23720   0.24302   0.24879   0.25123   0.25397
     Eigenvalues ---    0.25922   0.27511   0.27959   0.28056   0.31710
     Eigenvalues ---    0.32191   0.32300   0.33707   0.33717   0.33753
     Eigenvalues ---    0.33844   0.33870   0.34005   0.34020   0.34026
     Eigenvalues ---    0.34072   0.34108   0.34174   0.34238   0.34266
     Eigenvalues ---    0.34404   0.35602   0.36065   0.36198   0.36233
     Eigenvalues ---    0.36332   0.36362   0.36749   0.39013   0.39716
     Eigenvalues ---    0.40530   0.42659   0.42877   0.43500   0.45272
     Eigenvalues ---    0.45423   0.45572   0.45578   0.45702   0.45972
     Eigenvalues ---    0.49572   0.49981   0.51383   0.53022   0.54431
     Eigenvalues ---    0.54569   0.54700   0.559141000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    31   30   29   28   27
 RFO step:  Lambda=-8.44148351D-09.
 DidBck=F Rises=F RFO-DIIS coefs:    1.63591   -0.35827   -0.49903    0.18949    0.03190
 Iteration  1 RMS(Cart)=  0.00051207 RMS(Int)=  0.00000010
 Iteration  2 RMS(Cart)=  0.00000023 RMS(Int)=  0.00000003
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39524   0.00000   0.00000   0.00000   0.00000  -6.39524
    Y1       -5.00425   0.00000   0.00000   0.00000   0.00000  -5.00425
    Z1        5.81252   0.00000   0.00000   0.00000   0.00000   5.81252
    X8       -3.86641   0.00000   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95291   0.00000   0.00000   0.00000   0.00000   7.95291
    Z8        5.10348  -0.00001   0.00000   0.00000   0.00000   5.10348
   X15        9.87686   0.00000   0.00000   0.00000   0.00000   9.87686
   Y15        0.52826   0.00000   0.00000   0.00000   0.00000   0.52826
   Z15        4.60240   0.00000   0.00000   0.00000   0.00000   4.60240
    R1        2.92473   0.00000   0.00000   0.00000   0.00000   2.92473
    R2        2.06791   0.00000   0.00000   0.00000   0.00000   2.06791
    R3        2.07330   0.00000   0.00000   0.00000   0.00000   2.07330
    R4        2.07286   0.00000   0.00000   0.00000   0.00000   2.07286
    R5        2.84381   0.00000   0.00001  -0.00002  -0.00001   2.84380
    R6        2.07756   0.00000   0.00001   0.00000   0.00000   2.07756
    R7        2.07741   0.00000   0.00000   0.00000   0.00000   2.07742
    R8        2.61042   0.00000   0.00000  -0.00001   0.00000   2.61042
    R9        2.65379   0.00000  -0.00001   0.00001   0.00000   2.65379
   R10        2.66554  -0.00001   0.00001  -0.00002  -0.00001   2.66554
   R11        2.03379   0.00000   0.00000   0.00000   0.00000   2.03379
   R12        2.58583  -0.00001   0.00001  -0.00001   0.00000   2.58583
   R13        1.91812   0.00000   0.00000   0.00000   0.00000   1.91812
   R14        2.53985   0.00002   0.00000   0.00002   0.00002   2.53987
   R15        2.03598   0.00000   0.00000   0.00000   0.00000   2.03599
   R16        3.61038   0.00000   0.00003   0.00001   0.00004   3.61042
   R17        2.92498   0.00001   0.00002   0.00001   0.00003   2.92501
   R18        2.07316   0.00000   0.00003  -0.00001   0.00002   2.07318
   R19        2.06795   0.00000   0.00000   0.00000   0.00000   2.06795
   R20        2.07294   0.00000   0.00003  -0.00002   0.00001   2.07295
   R21        2.84316   0.00000  -0.00001   0.00001   0.00000   2.84315
   R22        2.07750   0.00000   0.00003  -0.00001   0.00002   2.07752
   R23        2.07740   0.00000   0.00003  -0.00002   0.00002   2.07742
   R24        2.61038   0.00000   0.00000   0.00001   0.00001   2.61039
   R25        2.65439   0.00001  -0.00001   0.00001   0.00000   2.65439
   R26        2.66438   0.00000   0.00001   0.00000   0.00001   2.66438
   R27        2.03404   0.00000   0.00001   0.00000   0.00000   2.03405
   R28        2.58653   0.00000   0.00001   0.00000   0.00001   2.58654
   R29        1.91817   0.00000   0.00000   0.00000   0.00000   1.91817
   R30        2.53976   0.00000   0.00000   0.00000   0.00000   2.53976
   R31        2.03646   0.00000   0.00000   0.00000   0.00000   2.03646
   R32        3.60661   0.00000   0.00004   0.00001   0.00004   3.60665
   R33        2.91492   0.00000   0.00000   0.00000   0.00000   2.91492
   R34        2.07269   0.00000   0.00000   0.00000   0.00000   2.07269
   R35        2.07313   0.00000   0.00000   0.00000   0.00000   2.07312
   R36        2.06800   0.00000   0.00000   0.00000   0.00000   2.06800
   R37        2.84758   0.00000   0.00000   0.00000   0.00000   2.84758
   R38        2.07855   0.00000   0.00000   0.00000   0.00000   2.07855
   R39        2.07821   0.00000   0.00000   0.00000   0.00000   2.07821
   R40        2.62436   0.00000   0.00000   0.00000   0.00000   2.62437
   R41        2.65244   0.00000   0.00001   0.00000   0.00001   2.65245
   R42        2.65335  -0.00001   0.00000   0.00000   0.00000   2.65334
   R43        2.03472   0.00000   0.00000   0.00000   0.00000   2.03472
   R44        2.57935   0.00000  -0.00001   0.00000   0.00000   2.57935
   R45        1.91789   0.00000   0.00000   0.00000   0.00000   1.91789
   R46        2.54659   0.00000   0.00000   0.00000   0.00000   2.54659
   R47        2.03788   0.00000   0.00000   0.00000   0.00000   2.03788
   R48        3.56981  -0.00001  -0.00001   0.00001   0.00000   3.56981
   R49        1.84461   0.00000   0.00001  -0.00001   0.00000   1.84462
   R50        1.84440   0.00002   0.00002   0.00000   0.00002   1.84442
   R51        3.67205  -0.00002  -0.00017  -0.00008  -0.00025   3.67180
    A1        1.91491   0.00000   0.00001  -0.00001   0.00000   1.91491
    A2        1.94618   0.00000   0.00000  -0.00001  -0.00001   1.94617
    A3        1.94461   0.00000   0.00000   0.00001   0.00001   1.94462
    A4        1.87491   0.00000   0.00000   0.00001   0.00000   1.87492
    A5        1.87677   0.00000   0.00000   0.00001   0.00001   1.87678
    A6        1.90386   0.00000  -0.00001   0.00000  -0.00001   1.90385
    A7        1.95535  -0.00001   0.00002  -0.00004  -0.00002   1.95533
    A8        1.91171   0.00000  -0.00002   0.00002  -0.00001   1.91170
    A9        1.91100   0.00000   0.00002   0.00001   0.00002   1.91103
   A10        1.91377   0.00000  -0.00001   0.00001  -0.00001   1.91377
   A11        1.91144   0.00000   0.00001  -0.00001   0.00001   1.91145
   A12        1.85802   0.00000  -0.00002   0.00002   0.00000   1.85802
   A13        2.26773   0.00000   0.00001  -0.00002  -0.00001   2.26772
   A14        2.18894   0.00000   0.00000   0.00000   0.00000   2.18894
   A15        1.82650   0.00000  -0.00001   0.00002   0.00001   1.82650
   A16        1.91234   0.00000   0.00001  -0.00001   0.00000   1.91234
   A17        2.23236   0.00000   0.00000   0.00001   0.00001   2.23237
   A18        2.13831   0.00000  -0.00001   0.00000  -0.00001   2.13830
   A19        1.91428   0.00000   0.00001  -0.00001  -0.00001   1.91428
   A20        2.18633   0.00000   0.00001   0.00000   0.00001   2.18635
   A21        2.18254   0.00000  -0.00002   0.00001  -0.00001   2.18253
   A22        1.90362   0.00000   0.00000   0.00000   0.00000   1.90362
   A23        2.17076   0.00000  -0.00002   0.00001  -0.00001   2.17075
   A24        2.20880   0.00000   0.00002   0.00000   0.00001   2.20881
   A25        1.86801   0.00000  -0.00001   0.00001   0.00000   1.86801
   A26        1.98841   0.00000  -0.00002  -0.00005  -0.00007   1.98834
   A27        2.41915   0.00000   0.00004   0.00005   0.00009   2.41924
   A28        1.94567   0.00000   0.00000   0.00000  -0.00001   1.94566
   A29        1.91487   0.00000   0.00000   0.00000   0.00000   1.91487
   A30        1.94557   0.00000  -0.00001  -0.00001  -0.00001   1.94556
   A31        1.87477   0.00000   0.00000   0.00000   0.00000   1.87476
   A32        1.90401   0.00000  -0.00001   0.00001   0.00000   1.90401
   A33        1.87631   0.00000   0.00002   0.00000   0.00002   1.87634
   A34        1.95256   0.00000  -0.00002   0.00002   0.00000   1.95256
   A35        1.91214   0.00000   0.00001  -0.00002  -0.00001   1.91213
   A36        1.91139   0.00000   0.00000   0.00000   0.00000   1.91139
   A37        1.91482   0.00000   0.00002  -0.00001   0.00001   1.91483
   A38        1.91267   0.00000  -0.00001   0.00001   0.00001   1.91268
   A39        1.85785   0.00000   0.00000   0.00000   0.00000   1.85785
   A40        2.26448   0.00001   0.00000   0.00003   0.00003   2.26451
   A41        2.19201  -0.00001  -0.00001  -0.00001  -0.00002   2.19199
   A42        1.82667   0.00000   0.00001  -0.00002  -0.00001   1.82667
   A43        1.91157   0.00000  -0.00001   0.00002   0.00001   1.91158
   A44        2.23250   0.00000   0.00002  -0.00001   0.00001   2.23250
   A45        2.13902   0.00000   0.00000  -0.00001  -0.00002   2.13900
   A46        1.91452   0.00000   0.00000   0.00000   0.00000   1.91452
   A47        2.18653   0.00000   0.00001  -0.00002  -0.00001   2.18653
   A48        2.18208   0.00000  -0.00001   0.00002   0.00001   2.18209
   A49        1.90212   0.00000  -0.00001   0.00002   0.00001   1.90213
   A50        2.17370   0.00000  -0.00001   0.00000  -0.00001   2.17369
   A51        2.20736   0.00000   0.00002  -0.00002   0.00000   2.20736
   A52        1.86987   0.00000   0.00001  -0.00002  -0.00001   1.86986
   A53        1.98770   0.00001   0.00006   0.00008   0.00013   1.98784
   A54        2.41958  -0.00001  -0.00005  -0.00006  -0.00011   2.41947
   A55        1.94664   0.00000   0.00000  -0.00001   0.00000   1.94664
   A56        1.94781   0.00000   0.00000   0.00000   0.00000   1.94781
   A57        1.91498   0.00000   0.00000   0.00000   0.00000   1.91499
   A58        1.89701   0.00000   0.00000   0.00000   0.00000   1.89701
   A59        1.87971   0.00000   0.00000   0.00000   0.00000   1.87971
   A60        1.87504   0.00000   0.00000   0.00000   0.00000   1.87504
   A61        1.98767   0.00000   0.00001   0.00000   0.00001   1.98768
   A62        1.90637   0.00000   0.00001  -0.00001   0.00000   1.90637
   A63        1.90703   0.00000  -0.00001   0.00000   0.00000   1.90703
   A64        1.90143   0.00000  -0.00001   0.00000  -0.00001   1.90142
   A65        1.90095   0.00000   0.00000   0.00001   0.00000   1.90095
   A66        1.85580   0.00000   0.00000   0.00000   0.00000   1.85580
   A67        2.32063   0.00000   0.00003   0.00000   0.00003   2.32066
   A68        2.13219   0.00000  -0.00003   0.00000  -0.00003   2.13216
   A69        1.83035   0.00000   0.00000  -0.00001  -0.00001   1.83034
   A70        1.90168   0.00000   0.00000   0.00000   0.00001   1.90169
   A71        2.24601   0.00000   0.00000  -0.00001   0.00000   2.24601
   A72        2.13550   0.00000   0.00000   0.00000   0.00000   2.13549
   A73        1.91517   0.00000  -0.00001   0.00001   0.00000   1.91517
   A74        2.18228   0.00000  -0.00001   0.00000  -0.00001   2.18227
   A75        2.18571   0.00000   0.00001  -0.00001   0.00001   2.18572
   A76        1.89859   0.00000   0.00001   0.00000   0.00001   1.89860
   A77        2.17415   0.00000   0.00000   0.00000  -0.00001   2.17415
   A78        2.21035   0.00000  -0.00001   0.00000   0.00000   2.21035
   A79        1.87899   0.00000  -0.00001   0.00000  -0.00001   1.87899
   A80        2.24604   0.00001   0.00007   0.00003   0.00010   2.24614
   A81        2.15781  -0.00001  -0.00006  -0.00003  -0.00009   2.15772
   A82        1.98525   0.00000   0.00000   0.00001   0.00001   1.98526
   A83        2.12318   0.00000   0.00010   0.00005   0.00015   2.12333
   A84        2.12103   0.00000  -0.00003   0.00001  -0.00002   2.12102
   A85        2.75147  -0.00001  -0.00004  -0.00001  -0.00005   2.75142
   A86        1.66062   0.00001   0.00006   0.00009   0.00015   1.66078
   A87        1.52224  -0.00001  -0.00002   0.00004   0.00002   1.52226
   A88        1.64516   0.00000  -0.00002  -0.00006  -0.00008   1.64508
   A89        1.52198   0.00000  -0.00008  -0.00006  -0.00013   1.52185
   A90        2.95837   0.00000   0.00015  -0.00004   0.00012   2.95849
    D1       -3.14137   0.00000   0.00005  -0.00002   0.00003  -3.14134
    D2        1.01416   0.00000   0.00007  -0.00002   0.00005   1.01422
    D3       -1.01718   0.00000   0.00010  -0.00005   0.00004  -1.01714
    D4        1.06679   0.00000   0.00005  -0.00002   0.00003   1.06682
    D5       -1.06086   0.00000   0.00007  -0.00002   0.00006  -1.06080
    D6       -3.09220   0.00000   0.00010  -0.00005   0.00005  -3.09216
    D7       -1.06503   0.00000   0.00006  -0.00001   0.00005  -1.06498
    D8        3.09051   0.00000   0.00008  -0.00001   0.00007   3.09058
    D9        1.05916   0.00000   0.00011  -0.00005   0.00006   1.05922
   D10       -0.02056   0.00000  -0.00030   0.00017  -0.00013  -0.02070
   D11        3.11284   0.00000  -0.00021   0.00015  -0.00006   3.11278
   D12        2.10590   0.00000  -0.00033   0.00017  -0.00016   2.10575
   D13       -1.04388   0.00000  -0.00023   0.00015  -0.00008  -1.04396
   D14       -2.14450   0.00000  -0.00035   0.00019  -0.00016  -2.14466
   D15        0.98890   0.00000  -0.00025   0.00017  -0.00008   0.98882
   D16        3.13473   0.00000   0.00006  -0.00002   0.00004   3.13478
   D17        0.01316   0.00000   0.00013  -0.00010   0.00004   0.01320
   D18        0.00004   0.00000  -0.00002   0.00000  -0.00002   0.00002
   D19       -3.12153   0.00000   0.00005  -0.00008  -0.00003  -3.12156
   D20       -3.13115   0.00000  -0.00008   0.00005  -0.00003  -3.13118
   D21        0.01879   0.00000  -0.00015   0.00002  -0.00014   0.01866
   D22        0.00396   0.00000  -0.00001   0.00003   0.00003   0.00398
   D23       -3.12929   0.00000  -0.00007   0.00000  -0.00008  -3.12937
   D24       -0.00403   0.00000   0.00004  -0.00004   0.00000  -0.00403
   D25       -3.03846   0.00000  -0.00003  -0.00012  -0.00015  -3.03861
   D26        3.11883   0.00000  -0.00002   0.00003   0.00001   3.11884
   D27        0.08440   0.00000  -0.00010  -0.00005  -0.00014   0.08426
   D28       -0.00667   0.00000   0.00003  -0.00006  -0.00003  -0.00670
   D29        3.13632   0.00000   0.00002  -0.00005  -0.00003   3.13629
   D30        3.12660   0.00000   0.00010  -0.00002   0.00008   3.12667
   D31       -0.01360   0.00000   0.00009  -0.00001   0.00007  -0.01352
   D32        0.00648   0.00000  -0.00005   0.00006   0.00001   0.00649
   D33        2.99966   0.00000   0.00004   0.00016   0.00021   2.99987
   D34       -3.13655   0.00000  -0.00003   0.00005   0.00002  -3.13654
   D35       -0.14337   0.00000   0.00006   0.00015   0.00021  -0.14316
   D36        0.27377   0.00000  -0.00027  -0.00022  -0.00049   0.27328
   D37        2.27271   0.00000  -0.00021  -0.00016  -0.00037   2.27234
   D38       -1.04784   0.00000  -0.00004  -0.00017  -0.00021  -1.04805
   D39       -2.71253   0.00000  -0.00036  -0.00033  -0.00069  -2.71322
   D40       -0.71359   0.00000  -0.00030  -0.00027  -0.00058  -0.71417
   D41        2.24905   0.00000  -0.00013  -0.00028  -0.00042   2.24863
   D42       -1.06842   0.00000  -0.00005   0.00004  -0.00001  -1.06843
   D43        1.05899   0.00000  -0.00004   0.00003   0.00000   1.05899
   D44        3.09060   0.00000  -0.00003   0.00002  -0.00001   3.09059
   D45        3.14027   0.00000  -0.00004   0.00004   0.00000   3.14027
   D46       -1.01551   0.00000  -0.00003   0.00003   0.00001  -1.01550
   D47        1.01611   0.00000  -0.00002   0.00002  -0.00001   1.01610
   D48        1.06391   0.00000  -0.00006   0.00004  -0.00002   1.06389
   D49       -3.09186   0.00000  -0.00005   0.00003  -0.00002  -3.09188
   D50       -1.06025   0.00000  -0.00004   0.00002  -0.00003  -1.06028
   D51        0.01791   0.00000  -0.00039   0.00019  -0.00020   0.01771
   D52       -3.11636   0.00000  -0.00035   0.00009  -0.00026  -3.11661
   D53       -2.10796   0.00000  -0.00040   0.00021  -0.00019  -2.10816
   D54        1.04095   0.00000  -0.00036   0.00011  -0.00025   1.04070
   D55        2.14134   0.00000  -0.00041   0.00021  -0.00020   2.14113
   D56       -0.99293   0.00000  -0.00037   0.00011  -0.00026  -0.99319
   D57       -3.13502   0.00000   0.00000  -0.00002  -0.00002  -3.13505
   D58       -0.00864   0.00000   0.00003  -0.00014  -0.00011  -0.00875
   D59        0.00041   0.00000  -0.00003   0.00006   0.00002   0.00044
   D60        3.12679   0.00000  -0.00001  -0.00006  -0.00007   3.12673
   D61        3.13175   0.00000   0.00001   0.00001   0.00002   3.13177
   D62       -0.02035   0.00000  -0.00003   0.00005   0.00002  -0.02033
   D63       -0.00402   0.00000   0.00004  -0.00006  -0.00002  -0.00405
   D64        3.12706   0.00000   0.00000  -0.00002  -0.00002   3.12704
   D65        0.00335   0.00000   0.00002  -0.00003  -0.00001   0.00334
   D66        3.04957   0.00000   0.00011  -0.00007   0.00004   3.04961
   D67       -3.12400   0.00000  -0.00001   0.00008   0.00007  -3.12393
   D68       -0.07778   0.00000   0.00008   0.00004   0.00012  -0.07767
   D69        0.00631   0.00000  -0.00003   0.00004   0.00001   0.00632
   D70       -3.13790   0.00000   0.00004   0.00003   0.00007  -3.13783
   D71       -3.12481   0.00000   0.00001   0.00001   0.00002  -3.12480
   D72        0.01416   0.00000   0.00008  -0.00001   0.00007   0.01424
   D73       -0.00585   0.00000   0.00001  -0.00001   0.00000  -0.00585
   D74       -3.01531   0.00000  -0.00013   0.00003  -0.00010  -3.01540
   D75        3.13842   0.00000  -0.00006   0.00001  -0.00006   3.13836
   D76        0.12897   0.00000  -0.00020   0.00005  -0.00015   0.12881
   D77       -0.21541   0.00000   0.00028   0.00002   0.00030  -0.21511
   D78       -2.21713   0.00000   0.00021  -0.00006   0.00014  -2.21699
   D79        1.10624   0.00000   0.00007  -0.00001   0.00006   1.10630
   D80        2.78804   0.00000   0.00042  -0.00003   0.00040   2.78844
   D81        0.78632   0.00000   0.00035  -0.00011   0.00024   0.78656
   D82       -2.17349   0.00000   0.00021  -0.00006   0.00015  -2.17334
   D83       -1.05730   0.00000  -0.00003   0.00003   0.00000  -1.05730
   D84        3.09594   0.00000  -0.00002   0.00003   0.00001   3.09594
   D85        1.07251   0.00000  -0.00003   0.00004   0.00001   1.07252
   D86        1.06829   0.00000  -0.00002   0.00002   0.00000   1.06829
   D87       -1.06166   0.00000  -0.00002   0.00003   0.00001  -1.06165
   D88       -3.08508   0.00000  -0.00003   0.00003   0.00001  -3.08507
   D89       -3.13864   0.00000  -0.00002   0.00003   0.00000  -3.13863
   D90        1.01460   0.00000  -0.00002   0.00003   0.00001   1.01461
   D91       -1.00882   0.00000  -0.00002   0.00004   0.00001  -1.00881
   D92       -0.15280   0.00000   0.00002  -0.00004  -0.00002  -0.15281
   D93        2.99658   0.00000   0.00003   0.00002   0.00005   2.99663
   D94        1.97987   0.00000   0.00003  -0.00005  -0.00002   1.97985
   D95       -1.15393   0.00000   0.00004   0.00001   0.00005  -1.15389
   D96       -2.28596   0.00000   0.00002  -0.00005  -0.00002  -2.28599
   D97        0.86342   0.00000   0.00004   0.00001   0.00004   0.86346
   D98       -3.13388   0.00000   0.00004   0.00003   0.00007  -3.13381
   D99        0.00845   0.00000   0.00003   0.00001   0.00003   0.00849
   D100       0.00089   0.00000   0.00003  -0.00001   0.00002   0.00090
   D101      -3.13996   0.00000   0.00002  -0.00004  -0.00002  -3.13998
   D102       3.13523   0.00000  -0.00002  -0.00004  -0.00007   3.13517
   D103      -0.01434   0.00000  -0.00005  -0.00003  -0.00008  -0.01442
   D104      -0.00046   0.00000  -0.00002   0.00000  -0.00002  -0.00048
   D105       3.13315   0.00000  -0.00004   0.00001  -0.00003   3.13312
   D106      -0.00101   0.00000  -0.00003   0.00002  -0.00001  -0.00102
   D107      -3.11466   0.00000  -0.00011  -0.00011  -0.00021  -3.11487
   D108       3.13989   0.00000  -0.00002   0.00005   0.00003   3.13992
   D109       0.02625   0.00000  -0.00010  -0.00008  -0.00018   0.02607
   D110      -0.00015   0.00000   0.00000   0.00002   0.00001  -0.00014
   D111       3.12788   0.00000  -0.00011   0.00003  -0.00007   3.12781
   D112      -3.13375   0.00000   0.00002   0.00000   0.00002  -3.13373
   D113      -0.00571   0.00000  -0.00009   0.00002  -0.00007  -0.00577
   D114       0.00071   0.00000   0.00002  -0.00003   0.00000   0.00070
   D115       3.11610   0.00000   0.00009   0.00010   0.00019   3.11629
   D116      -3.12698   0.00000   0.00013  -0.00004   0.00009  -3.12689
   D117      -0.01158   0.00000   0.00020   0.00008   0.00028  -0.01130
   D118      -1.61194   0.00000  -0.00026  -0.00003  -0.00029  -1.61224
   D119       1.17534   0.00000  -0.00028  -0.00003  -0.00032   1.17503
   D120       2.88004   0.00000  -0.00070  -0.00071  -0.00141   2.87864
   D121       1.56163   0.00000  -0.00035  -0.00018  -0.00053   1.56110
   D122      -1.93426   0.00000  -0.00037  -0.00018  -0.00055  -1.93482
   D123      -0.22957   0.00000  -0.00079  -0.00086  -0.00164  -0.23121
   D124      -0.38131   0.00000  -0.00014   0.00026   0.00012  -0.38118
   D125       3.13822   0.00001  -0.00012   0.00027   0.00014   3.13836
   D126       1.42230   0.00001   0.00030   0.00094   0.00124   1.42354
   D127       3.12824  -0.00001  -0.00035  -0.00001  -0.00036   3.12788
   D128       0.36458   0.00000  -0.00034   0.00000  -0.00034   0.36424
   D129      -1.35134   0.00000   0.00008   0.00067   0.00075  -1.35059
         Item               Value     Threshold  Converged?
 Maximum Force            0.000020     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.002464     0.001800     NO 
 RMS     Displacement     0.000512     0.001200     YES
 Predicted change in Energy=-2.495222D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384218   -2.648136    3.075851
      2          6           0       -2.580184   -3.725694    2.309188
      3          6           0       -1.667643   -3.120955    1.276615
      4          6           0       -1.479625   -1.798332    0.925181
      5          7           0       -0.789675   -3.837182    0.446965
      6          6           0       -0.106041   -2.968491   -0.359534
      7          7           0       -0.509202   -1.713926   -0.095007
      8          6           0       -2.046015    4.208497    2.700645
      9          6           0       -1.011901    4.857008    1.748871
     10          6           0       -0.419465    3.853499    0.797236
     11          6           0       -0.681995    2.504259    0.660189
     12          7           0        0.564756    4.123971   -0.167736
     13          6           0        0.874741    2.975567   -0.844878
     14          7           0        0.125240    1.968800   -0.364292
     15          6           0        5.226609    0.279541    2.435483
     16          6           0        5.303689   -0.348645    1.028794
     17          6           0        3.991738   -0.347987    0.287544
     18          6           0        2.691564   -0.038506    0.664913
     19          7           0        3.896438   -0.717897   -1.063092
     20          6           0        2.597370   -0.633599   -1.473401
     21          7           0        1.840915   -0.221504   -0.437074
     22          1           0       -4.033124   -3.127911    3.814911
     23          1           0       -4.026946   -2.069590    2.400642
     24          1           0       -2.720480   -1.961316    3.615244
     25          1           0       -3.274520   -4.426497    1.823954
     26          1           0       -1.987728   -4.317352    3.021539
     27          1           0       -1.956242   -0.928829    1.343615
     28          1           0       -0.682563   -4.846516    0.439612
     29          1           0        0.632782   -3.265510   -1.085278
     30          1           0       -2.888599    3.778198    2.145237
     31          1           0       -2.452455    4.967263    3.376363
     32          1           0       -1.587650    3.427174    3.319315
     33          1           0       -1.491369    5.667658    1.181785
     34          1           0       -0.210241    5.322448    2.339816
     35          1           0       -1.371455    1.903599    1.228016
     36          1           0        0.977822    5.034137   -0.344680
     37          1           0        1.604168    2.910313   -1.635449
     38          1           0        4.913275    1.329702    2.390805
     39          1           0        4.531543   -0.267409    3.084520
     40          1           0        6.212524    0.246377    2.909238
     41          1           0        5.665287   -1.383949    1.113759
     42          1           0        6.051500    0.191949    0.430486
     43          1           0        2.329650    0.292200    1.623554
     44          1           0        4.677836   -0.998197   -1.646942
     45          1           0        2.255859   -0.852432   -2.472612
     46          8           0       -1.884133    0.362205   -1.024870
     47          1           0       -2.477466   -0.381237   -1.244132
     48          1           0       -2.201597    1.226851   -1.347712
     49         28           0       -0.021024    0.075316   -0.553819
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547699   0.000000
     3  C    2.531292   1.504875   0.000000
     4  C    2.995834   2.615613   1.381372   0.000000
     5  N    3.880274   2.585774   1.404325   2.204911   0.000000
     6  C    4.759300   3.717098   2.266898   2.215061   1.368364
     7  N    4.380959   3.757170   2.281022   1.410541   2.209212
     8  C    6.996069   7.961781   7.476088   6.289281   8.449285
     9  C    7.982226   8.742781   8.018785   6.722408   8.793934
    10  C    7.500206   8.024890   7.101461   5.751825   7.707549
    11  C    6.299571   6.718231   5.744085   4.383916   6.345939
    12  N    8.483907   8.811528   7.717429   6.359845   8.098907
    13  C    8.070742   8.172608   6.937725   5.609479   7.131107
    14  N    6.742920   6.847924   5.640267   4.292972   5.933350
    15  C    9.117439   8.775185   7.774127   7.181374   7.556275
    16  C    9.217257   8.671754   7.506436   6.937267   7.045389
    17  C    8.214016   7.660685   6.379357   5.696129   5.921301
    18  C    7.038317   6.640054   5.373858   4.534704   5.157176
    19  N    8.594453   7.897199   6.496762   5.832891   5.828368
    20  C    7.780324   7.118714   5.651536   4.871517   5.042105
    21  N    6.747680   6.274345   4.863488   3.920217   4.557922
    22  H    1.094291   2.176139   3.469654   4.079054   4.729280
    23  H    1.097142   2.200946   2.816934   2.956250   4.173867
    24  H    1.096911   2.199658   2.814679   2.966939   4.157509
    25  H    2.177578   1.099400   2.141512   3.307068   2.901353
    26  H    2.177020   1.099321   2.139762   3.316376   2.879987
    27  H    2.827679   3.023919   2.212057   1.076238   3.259353
    28  H    4.368245   2.890073   2.156041   3.187869   1.015028
    29  H    5.816565   4.696522   3.300210   3.264478   2.167478
    30  H    6.512254   7.512017   7.059997   5.879748   8.079829
    31  H    7.678072   8.759148   8.393101   7.261402   9.426795
    32  H    6.340056   7.291707   6.859812   5.748866   7.852263
    33  H    8.736291   9.523214   8.790892   7.470407   9.558992
    34  H    8.610811   9.353418   8.633971   7.370076   9.371096
    35  H    5.308860   5.858233   5.033511   3.715871   5.822807
    36  H    9.473370   9.820237   8.725400   7.371175   9.080256
    37  H    8.830440   8.780976   7.453928   6.183682   7.456247
    38  H    9.227180   9.039668   8.022359   7.266486   7.937181
    39  H    8.266027   7.945913   7.059827   6.568151   6.929310
    40  H   10.025139   9.666908   8.723612   8.202833   8.471661
    41  H    9.345668   8.654514   7.537611   7.159402   6.937543
    42  H   10.202784   9.663509   8.442536   7.805368   7.939511
    43  H    6.588097   6.381225   5.267669   4.400979   5.307198
    44  H    9.488086   8.704542   7.301944   6.720889   6.506762
    45  H    8.112981   7.382991   5.881901   5.137466   5.167972
    46  O    5.303614   5.320841   4.180444   2.938409   4.582466
    47  H    4.962185   4.880781   3.809991   2.776646   4.201429
    48  H    5.998502   6.167977   5.106429   3.852144   5.555072
    49  Ni   5.648253   5.403127   4.034599   2.797411   4.110965
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344042   0.000000
     8  C    8.039736   6.727002   0.000000
     9  C    8.155022   6.843227   1.547847   0.000000
    10  C    6.926463   5.639181   2.528765   1.504533   0.000000
    11  C    5.596656   4.288736   2.988049   2.613329   1.381358
    12  N    7.126694   5.936305   3.879546   2.587774   1.404642
    13  C    6.043949   4.946609   4.756224   3.718437   2.267658
    14  N    4.942708   3.746665   4.373148   3.755035   2.279899
    15  C    6.840978   6.578512   8.270312   7.768117   6.880057
    16  C    6.168973   6.075906   8.807995   8.216082   7.103951
    17  C    4.906887   4.719173   7.939714   7.366400   6.113181
    18  C    4.178623   3.691803   6.680261   6.233512   4.984347
    19  N    4.645429   4.619408   8.587655   7.942197   6.556333
    20  C    3.741771   3.566212   7.901239   7.318240   5.864395
    21  N    3.367876   2.804885   6.676706   6.221591   4.820631
    22  H    5.733532   5.450214   7.681997   8.783805   8.420509
    23  H    4.878534   4.327734   6.590027   7.582417   7.118132
    24  H    4.862978   4.326305   6.273595   7.272697   6.859148
    25  H    4.114932   4.322897   8.765896   9.555550   8.818379
    26  H    4.097783   4.321657   8.532085   9.313474   8.612187
    27  H    3.237929   2.186306   5.314292   5.876386   5.052808
    28  H    2.120846   3.182608   9.432101   9.796989   8.711335
    29  H    1.077397   2.166144   8.796019   8.758578   7.438506
    30  H    7.715849   6.390904   1.097080   2.200666   2.814143
    31  H    9.079580   7.775919   1.094310   2.176254   3.467768
    32  H    7.525532   6.265106   1.096958   2.200502   2.811991
    33  H    8.881322   7.555305   2.178008   1.099378   2.141969
    34  H    8.719920   7.451730   2.177417   1.099322   2.140359
    35  H    5.278148   3.947196   2.817130   3.020462   2.212231
    36  H    8.075706   6.914472   4.370272   2.893671   2.156454
    37  H    6.254047   5.312521   5.814707   4.699687   3.301915
    38  H    7.157678   6.696730   7.537584   6.925437   6.111230
    39  H    6.376875   6.132774   7.965259   7.666379   6.835644
    40  H    7.806696   7.619047   9.162171   8.648508   7.839335
    41  H    6.163570   6.300343   9.657009   9.161754   8.034628
    42  H    6.966191   6.852103   9.319658   8.566945   7.444114
    43  H    4.527398   3.877767   5.970255   5.658545   4.574197
    44  H    5.331506   5.461331   9.550986   8.842402   7.449526
    45  H    3.810692   3.747098   8.419127   7.816449   6.324164
    46  O    3.833774   2.658082   5.357203   5.353286   4.201720
    47  H    3.619400   2.640191   6.067378   6.208474   5.131816
    48  H    4.792573   3.616855   5.030269   4.917544   3.830937
    49  Ni   3.051186   1.910553   5.636959   5.398962   4.032216
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205293   0.000000
    13  C    2.216029   1.368738   0.000000
    14  N    1.409931   2.208296   1.343984   0.000000
    15  C    6.558402   6.579458   6.080138   6.059398   0.000000
    16  C    6.641035   6.625214   5.846077   5.841881   1.542508
    17  C    5.487983   5.652424   4.695111   4.554361   2.555845
    18  C    4.224521   4.747929   3.829484   3.416805   3.108461
    19  N    5.857819   5.945204   4.777023   4.682799   3.873534
    20  C    5.015236   5.335799   4.048280   3.756865   4.798551
    21  N    3.872834   4.536990   3.364678   2.783212   4.468284
    22  H    7.273491   9.465293   9.113353   7.793214   9.962741
    23  H    5.927728   8.126530   7.746840   6.418263   9.547141
    24  H    5.729671   7.882540   7.562481   6.275400   8.340833
    25  H    7.490722   9.582138   8.895481   7.566149   9.736013
    26  H    7.335890   9.377771   8.736680   7.446086   8.574471
    27  H    3.725167   5.845545   5.296062   3.955473   7.365167
    28  H    7.354084   9.077131   8.078371   6.909945   8.073306
    29  H    6.169727   7.446539   6.250390   5.308053   6.787223
    30  H    2.949134   4.170740   4.873165   4.319130   8.842028
    31  H    4.071672   4.730258   5.732012   5.443141   9.045884
    32  H    2.956845   4.156670   4.858789   4.316226   7.557968
    33  H    3.306697   2.903761   4.117426   4.322653   8.702574
    34  H    3.314496   2.885270   4.102111   4.321076   7.416158
    35  H    1.076371   3.259922   3.239043   2.186273   6.901448
    36  H    3.188266   1.015054   2.120975   3.181756   6.956125
    37  H    3.265176   2.169682   1.077647   2.165528   6.051077
    38  H    5.973413   5.767469   5.430311   5.560961   1.096819
    39  H    6.382829   6.752539   6.271305   6.025815   1.097050
    40  H    7.595436   7.510046   7.073458   7.123045   1.094337
    41  H    7.457337   7.615433   6.766902   6.642114   2.169468
    42  H    7.123166   6.776653   6.014475   6.237742   2.169823
    43  H    3.858922   4.583235   3.925605   3.409097   3.008615
    44  H    6.805721   6.733653   5.558564   5.583403   4.312767
    45  H    5.450946   5.739065   4.382988   4.116298   5.847745
    46  O    2.978751   4.569750   3.804397   2.656142   7.908447
    47  H    3.895670   5.541718   4.760759   3.615366   8.563234
    48  H    2.823585   4.175926   3.574172   2.632827   8.389768
    49  Ni   2.794720   4.108991   3.049355   1.908558   6.042788
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506874   0.000000
    18  C    2.655521   1.388754   0.000000
    19  N    2.548076   1.403614   2.213435   0.000000
    20  C    3.696801   2.264235   2.221574   1.364931   0.000000
    21  N    3.762412   2.273128   1.404089   2.205331   1.347598
    22  H   10.132267   9.196124   8.042906   9.616707   8.840321
    23  H    9.586676   8.469261   7.230244   8.752402   7.807166
    24  H    8.583573   7.663569   6.456925   8.198569   7.479082
    25  H    9.531360   8.473093   7.496132   8.573879   7.729018
    26  H    8.537355   7.680143   6.764465   8.016465   7.402543
    27  H    7.289878   6.068866   4.780733   6.331714   5.362660
    28  H    7.510872   6.489143   5.878133   6.345933   5.671530
    29  H    5.898710   4.656089   4.208956   4.140324   3.307144
    30  H    9.240718   8.235015   6.920753   8.748999   7.915451
    31  H    9.691632   8.906195   7.672719   9.609279   8.966080
    32  H    8.184977   7.387358   6.112975   8.152443   7.548139
    33  H    9.077011   8.188536   7.093969   8.651200   7.967035
    34  H    8.017699   7.349985   6.321835   8.057938   7.609060
    35  H    7.047683   5.892195   4.538389   6.314437   5.430156
    36  H    7.040873   6.200859   5.448660   6.490017   6.001681
    37  H    5.604057   4.473803   3.894820   4.329665   3.684023
    38  H    2.196439   2.843867   3.128370   4.141983   4.914270
    39  H    2.197457   2.849730   3.048347   4.220070   4.964853
    40  H    2.171659   3.486896   4.185131   4.698243   5.749019
    41  H    1.099921   2.134623   3.294649   2.882904   4.082711
    42  H    1.099743   2.134147   3.375979   2.775407   4.029556
    43  H    3.099892   2.226500   1.076728   3.270045   3.243441
    44  H    2.823681   2.153076   3.195458   1.014904   2.119289
    45  H    4.669360   3.299425   3.270532   2.167106   1.078398
    46  O    7.509170   6.062398   4.894174   5.880739   4.612665
    47  H    8.106395   6.648138   5.520941   6.385356   5.086277
    48  H    8.028655   6.596331   5.440112   6.406957   5.148511
    49  Ni   5.571084   4.121812   2.975970   4.029275   2.864294
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.812228   0.000000
    23  H    6.774942   1.766419   0.000000
    24  H    6.344647   1.767440   1.787130   0.000000
    25  H    6.997277   2.495138   2.540418   3.097224   0.000000
    26  H    6.587600   2.495567   3.097798   2.537778   1.761237
    27  H    4.253182   3.905983   2.589682   2.609672   3.768590
    28  H    5.341091   5.056926   4.768842   4.749960   2.968343
    29  H    3.338522   6.767678   5.940953   5.919476   5.007847
    30  H    6.710756   7.196672   5.963027   5.927159   8.220048
    31  H    7.739420   8.259702   7.276562   6.937875   9.556594
    32  H    6.259262   7.013921   6.083464   5.514227   8.170788
    33  H    6.957517   9.526589   8.232847   8.101462  10.270539
    34  H    6.530984   9.391427   8.319444   7.809048  10.232196
    35  H    4.196177   6.252407   4.920662   4.738807   6.636785
    36  H    5.326840  10.441781   9.113036   8.848435  10.596649
    37  H    3.361611   9.896748   8.532227   8.366906   9.465614
    38  H    4.454496  10.096358   9.564665   8.402634  10.024726
    39  H    4.432067   9.059220   8.772871   7.466112   8.934297
    40  H    5.525187  10.824942  10.510429   9.228809  10.630974
    41  H    4.287445  10.217476   9.801303   8.769942   9.470039
    42  H    4.318869  11.143403  10.515281   9.577414  10.499830
    43  H    2.179207   7.548781   6.825556   5.877838   7.328914
    44  H    3.180433  10.499921   9.659402   9.129802   9.329541
    45  H    2.171098   9.179436   8.043862   7.940754   7.862539
    46  O    3.816045   6.342125   4.715868   5.256319   5.742878
    47  H    4.396052   5.963070   4.305322   5.115588   5.139317
    48  H    4.389635   6.997937   5.314939   5.921536   6.570462
    49  Ni   1.889060   6.741172   5.420043   5.368055   6.041967
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.781337   0.000000
    28  H    2.941057   4.217553   0.000000
    29  H    4.983913   4.250018   2.560274   0.000000
    30  H    8.192522   4.864976   9.064295   8.511768   0.000000
    31  H    9.303007   6.256372  10.395541   9.859183   1.766286
    32  H    7.760568   4.797292   8.807146   8.314011   1.787218
    33  H   10.165210   6.614827  10.571322   9.457964   2.539793
    34  H    9.825983   6.566535  10.355756   9.284125   3.097768
    35  H    6.503595   2.894475   6.830827   6.007328   2.580145
    36  H   10.371897   6.856824  10.049840   8.339765   4.767210
    37  H    9.318175   6.024147   8.348857   6.275912   5.935635
    38  H    8.939289   7.306697   8.559569   7.177865   8.180751
    39  H    7.675083   6.749784   7.426349   6.447959   8.503393
    40  H    9.385327   8.400061   8.920697   7.708634   9.792237
    41  H    8.415053   7.638565   7.262165   5.805355  10.043938
    42  H    9.574786   8.137191   8.410339   6.604095   9.784014
    43  H    6.468546   4.465215   6.073018   4.782723   6.297179
    44  H    8.788700   7.277310   6.920776   4.671043   9.718308
    45  H    7.758827   5.684296   5.750485   3.222114   8.320620
    46  O    6.187278   2.698461   5.542496   4.415748   4.767341
    47  H    5.824843   2.695917   5.098567   4.244751   5.381241
    48  H    7.062172   3.456935   6.510590   5.318260   4.379730
    49  Ni   5.995551   2.890265   5.064481   3.445437   5.405481
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.767206   0.000000
    33  H    2.496079   3.098076   0.000000
    34  H    2.495618   2.539436   1.761106   0.000000
    35  H    3.894867   2.596450   3.766253   3.777968   0.000000
    36  H    5.061367   4.752772   2.971254   2.949769   4.218145
    37  H    6.767975   5.916463   5.012196   4.991312   4.250557
    38  H    8.273884   6.893732   7.829372   6.495771   6.417107
    39  H    8.732880   7.151894   8.667231   7.367876   6.557839
    40  H    9.878605   8.433763   9.577284   8.206257   7.942898
    41  H   10.552488   8.978668  10.047264   9.000045   7.767674
    42  H   10.188183   8.784567   9.351081   8.317269   7.659377
    43  H    6.913543   5.296121   6.609909   5.680446   4.056011
    44  H   10.566993   9.138048   9.512855   8.929618   7.299296
    45  H    9.499873   8.162966   8.361095   8.207938   5.869222
    46  O    6.395342   5.324837   5.759463   6.223104   2.777451
    47  H    7.067960   6.010060   6.591403   7.107532   3.543340
    48  H    6.030795   5.196104   5.159801   5.859801   2.789534
    49  Ni   6.729735   5.356345   6.037261   5.995107   2.888116
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563010   0.000000
    38  H    6.057517   5.446030   0.000000
    39  H    7.245325   6.398871   1.782616   0.000000
    40  H    7.804661   6.999120   1.769298   1.766465   0.000000
    41  H    8.080296   6.518552   3.091968   2.532970   2.486197
    42  H    7.056194   5.606813   2.536314   3.092762   2.484574
    43  H    5.309176   4.242869   2.887941   2.701096   4.090452
    44  H    7.195487   4.972325   4.666685   4.789801   4.966187
    45  H    6.388518   3.909449   5.956207   6.033466   6.769557
    46  O    5.520905   4.362786   7.668614   7.644894   9.002582
    47  H    6.486471   5.258057   8.412083   8.238713   9.651959
    48  H    5.060653   4.171413   8.037941   8.198334   9.480527
    49  Ni   5.062740   3.442147   5.881463   5.837880   7.132962
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760532   0.000000
    43  H    3.767737   3.909684   0.000000
    44  H    2.957251   2.760272   4.227913   0.000000
    45  H    4.976823   4.891380   4.253729   2.562997   0.000000
    46  O    8.038441   8.069778   4.977451   6.730312   4.550916
    47  H    8.536364   8.710691   5.637864   7.193139   4.912795
    48  H    8.646559   8.505682   5.498563   7.236503   5.045566
    49  Ni   6.102820   6.152886   3.211489   4.942331   3.118763
                   46         47         48         49
    46  O    0.000000
    47  H    0.976128   0.000000
    48  H    0.976024   1.634864   0.000000
    49  Ni   1.943031   2.592119   2.590598   0.000000
 Stoichiometry    C15H26N6NiO(2+)
 Framework group  C1[X(C15H26N6NiO)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.608269    1.979668    1.890137
      2          6           0       -5.004836    0.607671    1.293705
      3          6           0       -3.907344    0.021672    0.447087
      4          6           0       -2.663673    0.532350    0.129785
      5          7           0       -3.955261   -1.224094   -0.199364
      6          6           0       -2.781519   -1.441603   -0.868274
      7          7           0       -1.972383   -0.383161   -0.690938
      8          6           0        1.892883    4.559538    1.734345
      9          6           0        3.084425    3.910338    0.989632
     10          6           0        2.654398    2.723212    0.171446
     11          6           0        1.396136    2.181147   -0.004888
     12          7           0        3.503634    1.906698   -0.593486
     13          6           0        2.773752    0.916801   -1.194170
     14          7           0        1.480773    1.061015   -0.856972
     15          6           0        2.529967   -3.609217    2.858460
     16          6           0        2.182291   -4.240436    1.494637
     17          6           0        1.551007   -3.279416    0.520681
     18          6           0        1.075594   -1.980604    0.646007
     19          7           0        1.321773   -3.618951   -0.821817
     20          6           0        0.735175   -2.569942   -1.468747
     21          7           0        0.573253   -1.556992   -0.594828
     22          1           0       -5.430853    2.369998    2.497156
     23          1           0       -4.402477    2.716001    1.103254
     24          1           0       -3.729083    1.894666    2.540537
     25          1           0       -5.917457    0.718882    0.690849
     26          1           0       -5.252231   -0.088516    2.107724
     27          1           0       -2.231700    1.465769    0.446670
     28          1           0       -4.742915   -1.864048   -0.180921
     29          1           0       -2.562960   -2.327567   -1.441059
     30          1           0        1.134235    4.929056    1.033280
     31          1           0        2.244593    5.415980    2.317716
     32          1           0        1.423713    3.855195    2.432269
     33          1           0        3.561806    4.656296    0.338261
     34          1           0        3.847084    3.599345    1.717741
     35          1           0        0.467202    2.511486    0.427005
     36          1           0        4.505406    2.035136   -0.694934
     37          1           0        3.187829    0.154637   -1.833677
     38          1           0        3.246222   -2.785666    2.750039
     39          1           0        1.635104   -3.231967    3.368775
     40          1           0        2.985125   -4.362562    3.508748
     41          1           0        1.500460   -5.089140    1.651592
     42          1           0        3.095186   -4.656427    1.044070
     43          1           0        1.064837   -1.349056    1.518002
     44          1           0        1.563337   -4.508114   -1.247337
     45          1           0        0.466061   -2.568276   -2.513025
     46          8           0       -0.879707    1.731806   -1.873466
     47          1           0       -1.799822    1.779224   -2.195904
     48          1           0       -0.293971    2.413033   -2.254865
     49         28           0       -0.166055    0.117982   -1.060053
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2046744      0.1805380      0.1213685
 Standard basis: LANL2DZ (5D, 7F)
 There are   274 symmetry adapted cartesian basis functions of A   symmetry.
 There are   272 symmetry adapted basis functions of A   symmetry.
   272 basis functions,   706 primitive gaussians,   274 cartesian basis functions
    91 alpha electrons       91 beta electrons
       nuclear repulsion energy      2236.2802656703 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13280 LenP2D=   52548.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   272 RedAO= T EigKep=  1.43D-03  NBF=   272
 NBsUse=   272 1.00D-06 EigRej= -1.00D+00 NBFU=   272
 Initial guess from the checkpoint file:  "crystal_high_Ni_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000010   -0.000044   -0.000005 Ang=   0.01 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1159.76613996     A.U. after    9 cycles
            NFock=  9  Conv=0.57D-08     -V/T= 2.0636
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14535 NPrTT=  102635 LenC2=   13280 LenP2D=   52548.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000002088   -0.000009262   -0.000000591
      3        6          -0.000004646    0.000001995   -0.000000614
      4        6           0.000009966   -0.000005576   -0.000000265
      5        7           0.000004306    0.000007814   -0.000004875
      6        6          -0.000005458   -0.000016514   -0.000005534
      7        7          -0.000010257    0.000014070    0.000010692
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000004382    0.000007817   -0.000005673
     10        6          -0.000007001   -0.000006194    0.000018397
     11        6          -0.000001034    0.000004818   -0.000011240
     12        7           0.000008031   -0.000004965   -0.000017684
     13        6           0.000000310    0.000009166   -0.000001513
     14        7          -0.000007759   -0.000003845    0.000017381
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000001110    0.000000523   -0.000000408
     17        6           0.000003628   -0.000004993   -0.000004228
     18        6          -0.000000966    0.000003500   -0.000002940
     19        7           0.000001093   -0.000000447    0.000004190
     20        6          -0.000003277    0.000001125   -0.000004856
     21        7          -0.000002114    0.000016246    0.000009209
     22        1          -0.000000853    0.000000161   -0.000001039
     23        1           0.000000881   -0.000001018    0.000001226
     24        1          -0.000000636   -0.000000960   -0.000002289
     25        1           0.000000239    0.000002053    0.000002799
     26        1           0.000000133    0.000001203   -0.000001359
     27        1           0.000000664   -0.000001300   -0.000003632
     28        1          -0.000002531    0.000000531    0.000001615
     29        1           0.000002796    0.000003812    0.000004136
     30        1           0.000005245    0.000003878    0.000002471
     31        1           0.000000309   -0.000000980   -0.000000870
     32        1          -0.000002440    0.000005621   -0.000004618
     33        1           0.000002697   -0.000005696    0.000002762
     34        1          -0.000006677   -0.000003769   -0.000003886
     35        1           0.000003679   -0.000000596    0.000004275
     36        1          -0.000000286    0.000000480    0.000003300
     37        1          -0.000000003   -0.000001303    0.000001270
     38        1           0.000000014   -0.000000116   -0.000000571
     39        1           0.000000306   -0.000000042   -0.000000325
     40        1           0.000000002    0.000000087    0.000000051
     41        1           0.000000498    0.000000854   -0.000000753
     42        1           0.000000300    0.000000890    0.000000550
     43        1           0.000000291   -0.000001412    0.000000087
     44        1          -0.000000392    0.000000187   -0.000001118
     45        1           0.000000496   -0.000002257    0.000000373
     46        8           0.000001609    0.000006761   -0.000013054
     47        1           0.000001130   -0.000001440    0.000007309
     48        1          -0.000002101    0.000005519   -0.000001025
     49       28           0.000010892   -0.000022896   -0.000005748
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000022896 RMS     0.000005539

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000010864 RMS     0.000002447
 Search for a local minimum.
 Step number  32 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   17   18   19   20   21
                                                     22   23   24   25   26
                                                     27   28   29   30   31
                                                     32
 DE= -1.34D-07 DEPred=-2.50D-08 R= 5.38D+00
 Trust test= 5.38D+00 RLast= 3.28D-03 DXMaxT set to 3.00D+00
 ITU=  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00138   0.00172   0.00202   0.00231   0.00245
     Eigenvalues ---    0.00261   0.00374   0.00441   0.00747   0.00965
     Eigenvalues ---    0.01192   0.01392   0.01418   0.01495   0.01544
     Eigenvalues ---    0.01654   0.01831   0.01844   0.01875   0.01916
     Eigenvalues ---    0.01971   0.02037   0.02061   0.02186   0.02237
     Eigenvalues ---    0.02310   0.02453   0.03276   0.03634   0.03956
     Eigenvalues ---    0.04133   0.04277   0.04371   0.04582   0.04638
     Eigenvalues ---    0.04920   0.05270   0.05304   0.05313   0.05378
     Eigenvalues ---    0.05399   0.05477   0.05572   0.05597   0.05627
     Eigenvalues ---    0.05833   0.07399   0.09315   0.09350   0.09595
     Eigenvalues ---    0.10423   0.11477   0.12110   0.12664   0.12937
     Eigenvalues ---    0.13018   0.13200   0.14303   0.15665   0.15855
     Eigenvalues ---    0.15954   0.15995   0.15998   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16002   0.16004   0.16008   0.16020
     Eigenvalues ---    0.16022   0.16033   0.16077   0.16103   0.16111
     Eigenvalues ---    0.16152   0.16289   0.16583   0.21171   0.21938
     Eigenvalues ---    0.22166   0.22845   0.22861   0.23091   0.23294
     Eigenvalues ---    0.23745   0.24257   0.24760   0.24977   0.25309
     Eigenvalues ---    0.25895   0.27538   0.27956   0.28074   0.31716
     Eigenvalues ---    0.32210   0.32329   0.33709   0.33717   0.33757
     Eigenvalues ---    0.33845   0.33874   0.34003   0.34020   0.34024
     Eigenvalues ---    0.34079   0.34112   0.34175   0.34237   0.34265
     Eigenvalues ---    0.34405   0.35672   0.36103   0.36198   0.36284
     Eigenvalues ---    0.36332   0.36362   0.37432   0.38965   0.39812
     Eigenvalues ---    0.40972   0.42662   0.42894   0.43388   0.45227
     Eigenvalues ---    0.45423   0.45562   0.45574   0.45721   0.45984
     Eigenvalues ---    0.49563   0.49974   0.50935   0.53331   0.53505
     Eigenvalues ---    0.54644   0.54664   0.563471000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    32   31   30   29   28
 RFO step:  Lambda=-3.75462701D-09.
 DidBck=F Rises=F RFO-DIIS coefs:    1.55704   -0.60148   -0.11051    0.11512    0.03983
 Iteration  1 RMS(Cart)=  0.00025832 RMS(Int)=  0.00000003
 Iteration  2 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000002
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39524   0.00000   0.00000   0.00000   0.00000  -6.39524
    Y1       -5.00425   0.00000   0.00000   0.00000   0.00000  -5.00425
    Z1        5.81252   0.00000   0.00000   0.00000   0.00000   5.81252
    X8       -3.86641   0.00000   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95291   0.00001   0.00000   0.00000   0.00000   7.95291
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87686   0.00000   0.00000   0.00000   0.00000   9.87686
   Y15        0.52826   0.00000   0.00000   0.00000   0.00000   0.52826
   Z15        4.60240   0.00000   0.00000   0.00000   0.00000   4.60240
    R1        2.92473   0.00000   0.00000   0.00001   0.00001   2.92474
    R2        2.06791   0.00000   0.00000   0.00000   0.00000   2.06791
    R3        2.07330   0.00000   0.00000   0.00000   0.00000   2.07330
    R4        2.07286   0.00000   0.00000   0.00000   0.00000   2.07286
    R5        2.84380   0.00000   0.00000   0.00002   0.00001   2.84381
    R6        2.07756   0.00000   0.00000  -0.00001  -0.00001   2.07756
    R7        2.07742   0.00000   0.00000   0.00000   0.00000   2.07741
    R8        2.61042   0.00000   0.00000   0.00000   0.00000   2.61041
    R9        2.65379   0.00000   0.00000   0.00000   0.00000   2.65379
   R10        2.66554  -0.00001  -0.00001   0.00000  -0.00002   2.66552
   R11        2.03379   0.00000   0.00000  -0.00001   0.00000   2.03379
   R12        2.58583  -0.00001  -0.00001   0.00000  -0.00001   2.58582
   R13        1.91812   0.00000   0.00000   0.00000   0.00000   1.91812
   R14        2.53987   0.00001   0.00002   0.00000   0.00002   2.53989
   R15        2.03599   0.00000   0.00000   0.00000   0.00000   2.03598
   R16        3.61042   0.00000   0.00005  -0.00002   0.00003   3.61045
   R17        2.92501   0.00000   0.00002  -0.00001   0.00001   2.92501
   R18        2.07318  -0.00001   0.00001  -0.00001   0.00000   2.07318
   R19        2.06795   0.00000   0.00000   0.00000   0.00000   2.06794
   R20        2.07295  -0.00001   0.00000  -0.00001  -0.00001   2.07294
   R21        2.84315   0.00000  -0.00001  -0.00001  -0.00002   2.84314
   R22        2.07752  -0.00001   0.00001  -0.00001   0.00000   2.07752
   R23        2.07742  -0.00001   0.00000  -0.00001  -0.00001   2.07741
   R24        2.61039   0.00000   0.00000  -0.00001  -0.00001   2.61038
   R25        2.65439   0.00001   0.00001   0.00002   0.00003   2.65442
   R26        2.66438   0.00000   0.00000  -0.00001  -0.00001   2.66437
   R27        2.03405   0.00000   0.00000   0.00000   0.00000   2.03405
   R28        2.58654  -0.00001   0.00000  -0.00001  -0.00002   2.58652
   R29        1.91817   0.00000   0.00000   0.00000   0.00000   1.91817
   R30        2.53976   0.00000   0.00000   0.00001   0.00001   2.53977
   R31        2.03646   0.00000   0.00000   0.00000   0.00000   2.03646
   R32        3.60665   0.00000   0.00001  -0.00001   0.00000   3.60666
   R33        2.91492   0.00000   0.00000   0.00000   0.00000   2.91492
   R34        2.07269   0.00000   0.00000   0.00000   0.00000   2.07269
   R35        2.07312   0.00000   0.00000   0.00000   0.00000   2.07312
   R36        2.06800   0.00000   0.00000   0.00000   0.00000   2.06800
   R37        2.84758   0.00000   0.00000   0.00000  -0.00001   2.84757
   R38        2.07855   0.00000   0.00000   0.00000   0.00000   2.07855
   R39        2.07821   0.00000   0.00000   0.00000   0.00000   2.07821
   R40        2.62437   0.00000   0.00000   0.00000   0.00000   2.62437
   R41        2.65245   0.00000   0.00000   0.00000   0.00000   2.65244
   R42        2.65334   0.00000  -0.00001   0.00000  -0.00001   2.65333
   R43        2.03472   0.00000   0.00000   0.00000   0.00000   2.03472
   R44        2.57935   0.00000   0.00000   0.00000   0.00000   2.57935
   R45        1.91789   0.00000   0.00000   0.00000   0.00000   1.91789
   R46        2.54659   0.00000   0.00000   0.00000   0.00000   2.54660
   R47        2.03788   0.00000   0.00000   0.00000   0.00000   2.03788
   R48        3.56981  -0.00001  -0.00001  -0.00003  -0.00004   3.56976
   R49        1.84462   0.00000   0.00000   0.00000   0.00000   1.84461
   R50        1.84442   0.00001   0.00002   0.00000   0.00002   1.84443
   R51        3.67180   0.00000  -0.00015   0.00009  -0.00007   3.67173
    A1        1.91491   0.00000   0.00000   0.00001   0.00001   1.91492
    A2        1.94617   0.00000  -0.00001   0.00000  -0.00001   1.94616
    A3        1.94462   0.00000   0.00001  -0.00001   0.00000   1.94461
    A4        1.87492   0.00000   0.00000   0.00000   0.00000   1.87492
    A5        1.87678   0.00000   0.00001   0.00000   0.00001   1.87679
    A6        1.90385   0.00000  -0.00001   0.00001   0.00000   1.90384
    A7        1.95533   0.00000  -0.00001   0.00001  -0.00001   1.95533
    A8        1.91170   0.00000   0.00000  -0.00001  -0.00001   1.91169
    A9        1.91103   0.00000   0.00001  -0.00001   0.00000   1.91103
   A10        1.91377   0.00000   0.00001   0.00002   0.00002   1.91379
   A11        1.91145   0.00000  -0.00001   0.00000  -0.00001   1.91143
   A12        1.85802   0.00000   0.00000   0.00000   0.00000   1.85802
   A13        2.26772   0.00000   0.00000   0.00002   0.00002   2.26774
   A14        2.18894   0.00000   0.00000   0.00000   0.00000   2.18894
   A15        1.82650   0.00000   0.00000  -0.00002  -0.00002   1.82649
   A16        1.91234   0.00000   0.00000   0.00002   0.00002   1.91236
   A17        2.23237   0.00000   0.00001  -0.00001   0.00000   2.23237
   A18        2.13830   0.00000  -0.00001  -0.00001  -0.00002   2.13828
   A19        1.91428   0.00000   0.00000   0.00001   0.00001   1.91429
   A20        2.18635   0.00000   0.00000  -0.00002  -0.00002   2.18632
   A21        2.18253   0.00000   0.00000   0.00001   0.00001   2.18254
   A22        1.90362   0.00000   0.00000   0.00000   0.00000   1.90362
   A23        2.17075   0.00000   0.00000   0.00001   0.00002   2.17077
   A24        2.20881   0.00000   0.00000  -0.00001  -0.00001   2.20880
   A25        1.86801   0.00000   0.00000  -0.00001  -0.00001   1.86800
   A26        1.98834   0.00000   0.00000  -0.00002  -0.00002   1.98832
   A27        2.41924   0.00000   0.00003   0.00003   0.00006   2.41930
   A28        1.94566   0.00000  -0.00001   0.00000  -0.00001   1.94565
   A29        1.91487   0.00000   0.00000  -0.00001   0.00000   1.91487
   A30        1.94556   0.00000  -0.00001   0.00000  -0.00001   1.94555
   A31        1.87476   0.00000   0.00000   0.00000   0.00000   1.87477
   A32        1.90401   0.00000   0.00000   0.00001   0.00001   1.90402
   A33        1.87634   0.00000   0.00002   0.00000   0.00001   1.87635
   A34        1.95256   0.00000   0.00000  -0.00001  -0.00001   1.95255
   A35        1.91213   0.00000  -0.00001   0.00000  -0.00001   1.91213
   A36        1.91139   0.00000   0.00000   0.00000   0.00000   1.91139
   A37        1.91483   0.00000   0.00000  -0.00001   0.00000   1.91483
   A38        1.91268   0.00000   0.00001   0.00000   0.00001   1.91269
   A39        1.85785   0.00000   0.00000   0.00001   0.00001   1.85786
   A40        2.26451   0.00000   0.00003   0.00000   0.00003   2.26454
   A41        2.19199   0.00000  -0.00002   0.00000  -0.00003   2.19196
   A42        1.82667   0.00000  -0.00001   0.00000   0.00000   1.82667
   A43        1.91158   0.00000   0.00001  -0.00001   0.00000   1.91158
   A44        2.23250   0.00000   0.00000   0.00000  -0.00001   2.23250
   A45        2.13900   0.00000  -0.00001   0.00001   0.00000   2.13900
   A46        1.91452   0.00000   0.00000   0.00000   0.00000   1.91452
   A47        2.18653   0.00000  -0.00001  -0.00001  -0.00002   2.18651
   A48        2.18209   0.00000   0.00002   0.00001   0.00002   2.18211
   A49        1.90213   0.00000   0.00001  -0.00001   0.00000   1.90212
   A50        2.17369   0.00000   0.00000   0.00001   0.00001   2.17370
   A51        2.20736   0.00000   0.00000   0.00000   0.00000   2.20736
   A52        1.86986   0.00000  -0.00001   0.00002   0.00001   1.86987
   A53        1.98784   0.00001   0.00008   0.00003   0.00010   1.98794
   A54        2.41947  -0.00001  -0.00006  -0.00003  -0.00010   2.41937
   A55        1.94664   0.00000  -0.00001   0.00000  -0.00001   1.94663
   A56        1.94781   0.00000   0.00000   0.00000   0.00000   1.94781
   A57        1.91499   0.00000   0.00000   0.00000   0.00000   1.91499
   A58        1.89701   0.00000   0.00000   0.00000   0.00000   1.89701
   A59        1.87971   0.00000   0.00000   0.00000   0.00000   1.87971
   A60        1.87504   0.00000   0.00000   0.00000   0.00000   1.87504
   A61        1.98768   0.00000   0.00000  -0.00001  -0.00001   1.98767
   A62        1.90637   0.00000   0.00000   0.00000   0.00000   1.90637
   A63        1.90703   0.00000   0.00000   0.00000   0.00000   1.90703
   A64        1.90142   0.00000   0.00000   0.00000   0.00000   1.90142
   A65        1.90095   0.00000   0.00000   0.00000   0.00001   1.90096
   A66        1.85580   0.00000   0.00000   0.00000   0.00000   1.85581
   A67        2.32066  -0.00001   0.00001  -0.00002  -0.00001   2.32065
   A68        2.13216   0.00000   0.00000   0.00001   0.00001   2.13218
   A69        1.83034   0.00000   0.00000   0.00000   0.00000   1.83034
   A70        1.90169   0.00000   0.00001   0.00000   0.00000   1.90169
   A71        2.24601   0.00000  -0.00001   0.00000   0.00000   2.24600
   A72        2.13549   0.00000   0.00000   0.00000   0.00000   2.13549
   A73        1.91517   0.00000   0.00000   0.00000   0.00000   1.91517
   A74        2.18227   0.00000   0.00000   0.00001   0.00001   2.18227
   A75        2.18572   0.00000   0.00000   0.00000   0.00000   2.18572
   A76        1.89860   0.00000   0.00000   0.00000   0.00000   1.89860
   A77        2.17415   0.00000  -0.00001   0.00000  -0.00001   2.17414
   A78        2.21035   0.00000   0.00000   0.00000   0.00001   2.21036
   A79        1.87899   0.00000   0.00000   0.00000   0.00000   1.87898
   A80        2.24614   0.00001   0.00007  -0.00001   0.00006   2.24620
   A81        2.15772  -0.00001  -0.00006   0.00001  -0.00006   2.15766
   A82        1.98526   0.00000   0.00002   0.00002   0.00004   1.98530
   A83        2.12333   0.00000   0.00004   0.00004   0.00008   2.12341
   A84        2.12102   0.00000   0.00005  -0.00002   0.00004   2.12105
   A85        2.75142  -0.00001  -0.00007  -0.00002  -0.00009   2.75132
   A86        1.66078   0.00000   0.00007   0.00003   0.00010   1.66088
   A87        1.52226   0.00000  -0.00003   0.00004   0.00001   1.52227
   A88        1.64508   0.00000  -0.00001  -0.00003  -0.00004   1.64503
   A89        1.52185   0.00000  -0.00003  -0.00003  -0.00006   1.52179
   A90        2.95849   0.00000   0.00003  -0.00002   0.00001   2.95850
    D1       -3.14134   0.00000   0.00001  -0.00001   0.00000  -3.14134
    D2        1.01422   0.00000   0.00001  -0.00002  -0.00002   1.01420
    D3       -1.01714   0.00000   0.00000  -0.00001  -0.00001  -1.01715
    D4        1.06682   0.00000   0.00001   0.00000   0.00000   1.06683
    D5       -1.06080   0.00000   0.00001  -0.00002  -0.00002  -1.06082
    D6       -3.09216   0.00000   0.00000  -0.00001  -0.00001  -3.09217
    D7       -1.06498   0.00000   0.00002   0.00000   0.00002  -1.06496
    D8        3.09058   0.00000   0.00002  -0.00002   0.00000   3.09058
    D9        1.05922   0.00000   0.00001  -0.00001   0.00000   1.05923
   D10       -0.02070   0.00000   0.00012   0.00015   0.00027  -0.02042
   D11        3.11278   0.00000   0.00011   0.00011   0.00022   3.11300
   D12        2.10575   0.00000   0.00012   0.00016   0.00027   2.10602
   D13       -1.04396   0.00000   0.00010   0.00011   0.00022  -1.04374
   D14       -2.14466   0.00000   0.00012   0.00016   0.00028  -2.14438
   D15        0.98882   0.00000   0.00011   0.00012   0.00023   0.98905
   D16        3.13478   0.00000   0.00001  -0.00003  -0.00003   3.13475
   D17        0.01320   0.00000  -0.00004  -0.00004  -0.00008   0.01312
   D18        0.00002   0.00000   0.00002   0.00000   0.00002   0.00004
   D19       -3.12156   0.00000  -0.00003  -0.00001  -0.00003  -3.12159
   D20       -3.13118   0.00000  -0.00001   0.00002   0.00001  -3.13117
   D21        0.01866   0.00000  -0.00006   0.00004  -0.00002   0.01863
   D22        0.00398   0.00000  -0.00002  -0.00001  -0.00003   0.00395
   D23       -3.12937   0.00000  -0.00007   0.00000  -0.00007  -3.12943
   D24       -0.00403   0.00000  -0.00001   0.00001   0.00000  -0.00403
   D25       -3.03861   0.00000  -0.00016  -0.00004  -0.00020  -3.03880
   D26        3.11884   0.00000   0.00003   0.00002   0.00005   3.11889
   D27        0.08426   0.00000  -0.00012  -0.00003  -0.00015   0.08411
   D28       -0.00670   0.00000   0.00001   0.00002   0.00003  -0.00667
   D29        3.13629   0.00000  -0.00004  -0.00003  -0.00008   3.13621
   D30        3.12667   0.00000   0.00006   0.00001   0.00007   3.12674
   D31       -0.01352   0.00000   0.00000  -0.00005  -0.00004  -0.01356
   D32        0.00649   0.00000   0.00000  -0.00002  -0.00002   0.00647
   D33        2.99987   0.00000   0.00020   0.00004   0.00024   3.00011
   D34       -3.13654   0.00000   0.00006   0.00003   0.00009  -3.13645
   D35       -0.14316   0.00000   0.00026   0.00009   0.00035  -0.14281
   D36        0.27328   0.00000  -0.00030  -0.00002  -0.00033   0.27295
   D37        2.27234   0.00000  -0.00023  -0.00005  -0.00028   2.27206
   D38       -1.04805   0.00000  -0.00019  -0.00006  -0.00025  -1.04830
   D39       -2.71322   0.00000  -0.00051  -0.00009  -0.00060  -2.71382
   D40       -0.71417   0.00000  -0.00044  -0.00012  -0.00055  -0.71472
   D41        2.24863   0.00000  -0.00040  -0.00012  -0.00052   2.24811
   D42       -1.06843   0.00000  -0.00004  -0.00001  -0.00005  -1.06848
   D43        1.05899   0.00000  -0.00005  -0.00002  -0.00007   1.05892
   D44        3.09059   0.00000  -0.00006  -0.00001  -0.00006   3.09053
   D45        3.14027   0.00000  -0.00004  -0.00001  -0.00004   3.14023
   D46       -1.01550   0.00000  -0.00004  -0.00002  -0.00006  -1.01556
   D47        1.01610   0.00000  -0.00005  -0.00001  -0.00005   1.01605
   D48        1.06389   0.00000  -0.00005   0.00000  -0.00005   1.06384
   D49       -3.09188   0.00000  -0.00006  -0.00001  -0.00007  -3.09195
   D50       -1.06028   0.00000  -0.00006   0.00000  -0.00006  -1.06034
   D51        0.01771   0.00000  -0.00002   0.00000  -0.00002   0.01769
   D52       -3.11661   0.00000  -0.00009  -0.00003  -0.00012  -3.11674
   D53       -2.10816   0.00000   0.00000   0.00000   0.00000  -2.10816
   D54        1.04070   0.00000  -0.00008  -0.00003  -0.00010   1.04060
   D55        2.14113   0.00000  -0.00001   0.00000  -0.00002   2.14112
   D56       -0.99319   0.00000  -0.00009  -0.00004  -0.00012  -0.99331
   D57       -3.13505   0.00000  -0.00004  -0.00004  -0.00008  -3.13512
   D58       -0.00875   0.00000  -0.00013  -0.00007  -0.00020  -0.00895
   D59        0.00044   0.00000   0.00002  -0.00001   0.00001   0.00045
   D60        3.12673   0.00000  -0.00007  -0.00004  -0.00011   3.12662
   D61        3.13177   0.00000   0.00003   0.00004   0.00007   3.13184
   D62       -0.02033   0.00000   0.00006   0.00005   0.00011  -0.02022
   D63       -0.00405   0.00000  -0.00003   0.00002  -0.00001  -0.00406
   D64        3.12704   0.00000   0.00000   0.00003   0.00003   3.12707
   D65        0.00334   0.00000  -0.00001   0.00001  -0.00001   0.00333
   D66        3.04961   0.00000   0.00001   0.00007   0.00009   3.04969
   D67       -3.12393   0.00000   0.00007   0.00003   0.00010  -3.12383
   D68       -0.07767   0.00000   0.00010   0.00010   0.00019  -0.07747
   D69        0.00632   0.00000   0.00002  -0.00001   0.00001   0.00633
   D70       -3.13783   0.00000   0.00006  -0.00003   0.00003  -3.13780
   D71       -3.12480   0.00000  -0.00001  -0.00002  -0.00003  -3.12483
   D72        0.01424   0.00000   0.00003  -0.00004  -0.00001   0.01423
   D73       -0.00585   0.00000   0.00000   0.00001   0.00000  -0.00585
   D74       -3.01540   0.00000  -0.00005  -0.00010  -0.00015  -3.01555
   D75        3.13836   0.00000  -0.00004   0.00002  -0.00003   3.13834
   D76        0.12881   0.00000  -0.00009  -0.00008  -0.00018   0.12864
   D77       -0.21511   0.00000   0.00020  -0.00008   0.00012  -0.21499
   D78       -2.21699   0.00000   0.00011  -0.00006   0.00004  -2.21694
   D79        1.10630   0.00000   0.00008  -0.00003   0.00005   1.10635
   D80        2.78844   0.00000   0.00024   0.00003   0.00027   2.78871
   D81        0.78656   0.00000   0.00015   0.00004   0.00019   0.78676
   D82       -2.17334   0.00000   0.00012   0.00008   0.00020  -2.17314
   D83       -1.05730   0.00000   0.00001   0.00001   0.00001  -1.05729
   D84        3.09594   0.00000   0.00001   0.00001   0.00002   3.09596
   D85        1.07252   0.00000   0.00001   0.00001   0.00002   1.07254
   D86        1.06829   0.00000   0.00001   0.00001   0.00001   1.06830
   D87       -1.06165   0.00000   0.00001   0.00001   0.00002  -1.06163
   D88       -3.08507   0.00000   0.00001   0.00001   0.00001  -3.08506
   D89       -3.13863   0.00000   0.00001   0.00000   0.00001  -3.13862
   D90        1.01461   0.00000   0.00001   0.00001   0.00002   1.01463
   D91       -1.00881   0.00000   0.00001   0.00001   0.00002  -1.00880
   D92       -0.15281   0.00000   0.00003   0.00011   0.00014  -0.15268
   D93        2.99663   0.00000   0.00004   0.00007   0.00011   2.99674
   D94        1.97985   0.00000   0.00003   0.00011   0.00013   1.97998
   D95       -1.15389   0.00000   0.00004   0.00007   0.00011  -1.15378
   D96       -2.28599   0.00000   0.00003   0.00011   0.00014  -2.28585
   D97        0.86346   0.00000   0.00004   0.00007   0.00012   0.86357
   D98       -3.13381   0.00000   0.00001  -0.00002  -0.00001  -3.13382
   D99        0.00849   0.00000  -0.00001  -0.00002  -0.00003   0.00846
   D100       0.00090   0.00000   0.00000   0.00001   0.00001   0.00091
   D101      -3.13998   0.00000  -0.00002   0.00002  -0.00001  -3.13999
   D102       3.13517   0.00000  -0.00002   0.00002   0.00000   3.13517
   D103      -0.01442   0.00000  -0.00002   0.00001  -0.00001  -0.01442
   D104      -0.00048   0.00000  -0.00001   0.00000  -0.00001  -0.00050
   D105       3.13312   0.00000  -0.00001  -0.00002  -0.00003   3.13310
   D106      -0.00102   0.00000   0.00002  -0.00001   0.00000  -0.00102
   D107      -3.11487   0.00000  -0.00008   0.00000  -0.00008  -3.11495
   D108       3.13992   0.00000   0.00003  -0.00002   0.00002   3.13994
   D109       0.02607   0.00000  -0.00006  -0.00001  -0.00007   0.02600
   D110      -0.00014   0.00000   0.00002   0.00000   0.00002  -0.00012
   D111       3.12781   0.00000  -0.00002   0.00002   0.00000   3.12782
   D112      -3.13373   0.00000   0.00002   0.00001   0.00003  -3.13370
   D113      -0.00577   0.00000  -0.00002   0.00004   0.00002  -0.00576
   D114       0.00070   0.00000  -0.00002   0.00001  -0.00001   0.00069
   D115       3.11629   0.00000   0.00007   0.00000   0.00007   3.11636
   D116      -3.12689   0.00000   0.00002  -0.00002   0.00000  -3.12689
   D117      -0.01130   0.00000   0.00011  -0.00002   0.00008  -0.01122
   D118      -1.61224   0.00000  -0.00006  -0.00005  -0.00011  -1.61235
   D119       1.17503   0.00000  -0.00011  -0.00007  -0.00019   1.17484
   D120       2.87864   0.00000  -0.00030  -0.00044  -0.00075   2.87789
   D121       1.56110   0.00000  -0.00017  -0.00005  -0.00021   1.56089
   D122      -1.93482   0.00000  -0.00022  -0.00007  -0.00029  -1.93511
   D123      -0.23121   0.00000  -0.00041  -0.00043  -0.00085  -0.23206
   D124      -0.38118   0.00000   0.00021   0.00013   0.00034  -0.38084
   D125       3.13836   0.00001   0.00027   0.00015   0.00043   3.13879
   D126       1.42354   0.00000   0.00046   0.00052   0.00098   1.42452
   D127       3.12788   0.00000  -0.00017  -0.00002  -0.00019   3.12769
   D128       0.36424   0.00000  -0.00011   0.00000  -0.00011   0.36413
   D129      -1.35059   0.00000   0.00008   0.00037   0.00045  -1.35014
         Item               Value     Threshold  Converged?
 Maximum Force            0.000011     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.001633     0.001800     YES
 RMS     Displacement     0.000258     0.001200     YES
 Predicted change in Energy=-1.042810D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! X1    R(1,-1)                -3.3842         -DE/DX =    0.0                 !
 ! Y1    R(1,-2)                -2.6481         -DE/DX =    0.0                 !
 ! Z1    R(1,-3)                 3.0759         -DE/DX =    0.0                 !
 ! X8    R(8,-1)                -2.046          -DE/DX =    0.0                 !
 ! Y8    R(8,-2)                 4.2085         -DE/DX =    0.0                 !
 ! Z8    R(8,-3)                 2.7006         -DE/DX =    0.0                 !
 ! X15   R(15,-1)                5.2266         -DE/DX =    0.0                 !
 ! Y15   R(15,-2)                0.2795         -DE/DX =    0.0                 !
 ! Z15   R(15,-3)                2.4355         -DE/DX =    0.0                 !
 ! R1    R(1,2)                  1.5477         -DE/DX =    0.0                 !
 ! R2    R(1,22)                 1.0943         -DE/DX =    0.0                 !
 ! R3    R(1,23)                 1.0971         -DE/DX =    0.0                 !
 ! R4    R(1,24)                 1.0969         -DE/DX =    0.0                 !
 ! R5    R(2,3)                  1.5049         -DE/DX =    0.0                 !
 ! R6    R(2,25)                 1.0994         -DE/DX =    0.0                 !
 ! R7    R(2,26)                 1.0993         -DE/DX =    0.0                 !
 ! R8    R(3,4)                  1.3814         -DE/DX =    0.0                 !
 ! R9    R(3,5)                  1.4043         -DE/DX =    0.0                 !
 ! R10   R(4,7)                  1.4105         -DE/DX =    0.0                 !
 ! R11   R(4,27)                 1.0762         -DE/DX =    0.0                 !
 ! R12   R(5,6)                  1.3684         -DE/DX =    0.0                 !
 ! R13   R(5,28)                 1.015          -DE/DX =    0.0                 !
 ! R14   R(6,7)                  1.344          -DE/DX =    0.0                 !
 ! R15   R(6,29)                 1.0774         -DE/DX =    0.0                 !
 ! R16   R(7,49)                 1.9106         -DE/DX =    0.0                 !
 ! R17   R(8,9)                  1.5478         -DE/DX =    0.0                 !
 ! R18   R(8,30)                 1.0971         -DE/DX =    0.0                 !
 ! R19   R(8,31)                 1.0943         -DE/DX =    0.0                 !
 ! R20   R(8,32)                 1.097          -DE/DX =    0.0                 !
 ! R21   R(9,10)                 1.5045         -DE/DX =    0.0                 !
 ! R22   R(9,33)                 1.0994         -DE/DX =    0.0                 !
 ! R23   R(9,34)                 1.0993         -DE/DX =    0.0                 !
 ! R24   R(10,11)                1.3814         -DE/DX =    0.0                 !
 ! R25   R(10,12)                1.4046         -DE/DX =    0.0                 !
 ! R26   R(11,14)                1.4099         -DE/DX =    0.0                 !
 ! R27   R(11,35)                1.0764         -DE/DX =    0.0                 !
 ! R28   R(12,13)                1.3687         -DE/DX =    0.0                 !
 ! R29   R(12,36)                1.0151         -DE/DX =    0.0                 !
 ! R30   R(13,14)                1.344          -DE/DX =    0.0                 !
 ! R31   R(13,37)                1.0776         -DE/DX =    0.0                 !
 ! R32   R(14,49)                1.9086         -DE/DX =    0.0                 !
 ! R33   R(15,16)                1.5425         -DE/DX =    0.0                 !
 ! R34   R(15,38)                1.0968         -DE/DX =    0.0                 !
 ! R35   R(15,39)                1.0971         -DE/DX =    0.0                 !
 ! R36   R(15,40)                1.0943         -DE/DX =    0.0                 !
 ! R37   R(16,17)                1.5069         -DE/DX =    0.0                 !
 ! R38   R(16,41)                1.0999         -DE/DX =    0.0                 !
 ! R39   R(16,42)                1.0997         -DE/DX =    0.0                 !
 ! R40   R(17,18)                1.3888         -DE/DX =    0.0                 !
 ! R41   R(17,19)                1.4036         -DE/DX =    0.0                 !
 ! R42   R(18,21)                1.4041         -DE/DX =    0.0                 !
 ! R43   R(18,43)                1.0767         -DE/DX =    0.0                 !
 ! R44   R(19,20)                1.3649         -DE/DX =    0.0                 !
 ! R45   R(19,44)                1.0149         -DE/DX =    0.0                 !
 ! R46   R(20,21)                1.3476         -DE/DX =    0.0                 !
 ! R47   R(20,45)                1.0784         -DE/DX =    0.0                 !
 ! R48   R(21,49)                1.8891         -DE/DX =    0.0                 !
 ! R49   R(46,47)                0.9761         -DE/DX =    0.0                 !
 ! R50   R(46,48)                0.976          -DE/DX =    0.0                 !
 ! R51   R(46,49)                1.943          -DE/DX =    0.0                 !
 ! A1    A(2,1,22)             109.7162         -DE/DX =    0.0                 !
 ! A2    A(2,1,23)             111.5072         -DE/DX =    0.0                 !
 ! A3    A(2,1,24)             111.4184         -DE/DX =    0.0                 !
 ! A4    A(22,1,23)            107.4247         -DE/DX =    0.0                 !
 ! A5    A(22,1,24)            107.5315         -DE/DX =    0.0                 !
 ! A6    A(23,1,24)            109.0825         -DE/DX =    0.0                 !
 ! A7    A(1,2,3)              112.0322         -DE/DX =    0.0                 !
 ! A8    A(1,2,25)             109.5325         -DE/DX =    0.0                 !
 ! A9    A(1,2,26)             109.4937         -DE/DX =    0.0                 !
 ! A10   A(3,2,25)             109.6508         -DE/DX =    0.0                 !
 ! A11   A(3,2,26)             109.5177         -DE/DX =    0.0                 !
 ! A12   A(25,2,26)            106.4567         -DE/DX =    0.0                 !
 ! A13   A(2,3,4)              129.9308         -DE/DX =    0.0                 !
 ! A14   A(2,3,5)              125.417          -DE/DX =    0.0                 !
 ! A15   A(4,3,5)              104.651          -DE/DX =    0.0                 !
 ! A16   A(3,4,7)              109.5688         -DE/DX =    0.0                 !
 ! A17   A(3,4,27)             127.9055         -DE/DX =    0.0                 !
 ! A18   A(7,4,27)             122.5156         -DE/DX =    0.0                 !
 ! A19   A(3,5,6)              109.68           -DE/DX =    0.0                 !
 ! A20   A(3,5,28)             125.2684         -DE/DX =    0.0                 !
 ! A21   A(6,5,28)             125.0498         -DE/DX =    0.0                 !
 ! A22   A(5,6,7)              109.0695         -DE/DX =    0.0                 !
 ! A23   A(5,6,29)             124.3747         -DE/DX =    0.0                 !
 ! A24   A(7,6,29)             126.5557         -DE/DX =    0.0                 !
 ! A25   A(4,7,6)              107.0292         -DE/DX =    0.0                 !
 ! A26   A(4,7,49)             113.9236         -DE/DX =    0.0                 !
 ! A27   A(6,7,49)             138.612          -DE/DX =    0.0                 !
 ! A28   A(9,8,30)             111.4782         -DE/DX =    0.0                 !
 ! A29   A(9,8,31)             109.714          -DE/DX =    0.0                 !
 ! A30   A(9,8,32)             111.4724         -DE/DX =    0.0                 !
 ! A31   A(30,8,31)            107.4161         -DE/DX =    0.0                 !
 ! A32   A(30,8,32)            109.0916         -DE/DX =    0.0                 !
 ! A33   A(31,8,32)            107.5061         -DE/DX =    0.0                 !
 ! A34   A(8,9,10)             111.8733         -DE/DX =    0.0                 !
 ! A35   A(8,9,33)             109.5572         -DE/DX =    0.0                 !
 ! A36   A(8,9,34)             109.5144         -DE/DX =    0.0                 !
 ! A37   A(10,9,33)            109.7117         -DE/DX =    0.0                 !
 ! A38   A(10,9,34)            109.5882         -DE/DX =    0.0                 !
 ! A39   A(33,9,34)            106.4469         -DE/DX =    0.0                 !
 ! A40   A(9,10,11)            129.7469         -DE/DX =    0.0                 !
 ! A41   A(9,10,12)            125.5917         -DE/DX =    0.0                 !
 ! A42   A(11,10,12)           104.6604         -DE/DX =    0.0                 !
 ! A43   A(10,11,14)           109.5253         -DE/DX =    0.0                 !
 ! A44   A(10,11,35)           127.913          -DE/DX =    0.0                 !
 ! A45   A(14,11,35)           122.5557         -DE/DX =    0.0                 !
 ! A46   A(10,12,13)           109.694          -DE/DX =    0.0                 !
 ! A47   A(10,12,36)           125.2787         -DE/DX =    0.0                 !
 ! A48   A(13,12,36)           125.0243         -DE/DX =    0.0                 !
 ! A49   A(12,13,14)           108.9839         -DE/DX =    0.0                 !
 ! A50   A(12,13,37)           124.5433         -DE/DX =    0.0                 !
 ! A51   A(14,13,37)           126.4726         -DE/DX =    0.0                 !
 ! A52   A(11,14,13)           107.1351         -DE/DX =    0.0                 !
 ! A53   A(11,14,49)           113.8946         -DE/DX =    0.0                 !
 ! A54   A(13,14,49)           138.6253         -DE/DX =    0.0                 !
 ! A55   A(16,15,38)           111.534          -DE/DX =    0.0                 !
 ! A56   A(16,15,39)           111.6014         -DE/DX =    0.0                 !
 ! A57   A(16,15,40)           109.7207         -DE/DX =    0.0                 !
 ! A58   A(38,15,39)           108.6905         -DE/DX =    0.0                 !
 ! A59   A(38,15,40)           107.6994         -DE/DX =    0.0                 !
 ! A60   A(39,15,40)           107.4321         -DE/DX =    0.0                 !
 ! A61   A(15,16,17)           113.8858         -DE/DX =    0.0                 !
 ! A62   A(15,16,41)           109.2268         -DE/DX =    0.0                 !
 ! A63   A(15,16,42)           109.2646         -DE/DX =    0.0                 !
 ! A64   A(17,16,41)           108.9433         -DE/DX =    0.0                 !
 ! A65   A(17,16,42)           108.9165         -DE/DX =    0.0                 !
 ! A66   A(41,16,42)           106.3298         -DE/DX =    0.0                 !
 ! A67   A(16,17,18)           132.9641         -DE/DX =    0.0                 !
 ! A68   A(16,17,19)           122.164          -DE/DX =    0.0                 !
 ! A69   A(18,17,19)           104.8708         -DE/DX =    0.0                 !
 ! A70   A(17,18,21)           108.9585         -DE/DX =    0.0                 !
 ! A71   A(17,18,43)           128.6867         -DE/DX =    0.0                 !
 ! A72   A(21,18,43)           122.3548         -DE/DX =    0.0                 !
 ! A73   A(17,19,20)           109.731          -DE/DX =    0.0                 !
 ! A74   A(17,19,44)           125.0348         -DE/DX =    0.0                 !
 ! A75   A(20,19,44)           125.2325         -DE/DX =    0.0                 !
 ! A76   A(19,20,21)           108.7817         -DE/DX =    0.0                 !
 ! A77   A(19,20,45)           124.5694         -DE/DX =    0.0                 !
 ! A78   A(21,20,45)           126.6437         -DE/DX =    0.0                 !
 ! A79   A(18,21,20)           107.6579         -DE/DX =    0.0                 !
 ! A80   A(18,21,49)           128.6942         -DE/DX =    0.0                 !
 ! A81   A(20,21,49)           123.6281         -DE/DX =    0.0                 !
 ! A82   A(47,46,48)           113.7473         -DE/DX =    0.0                 !
 ! A83   A(47,46,49)           121.6577         -DE/DX =    0.0                 !
 ! A84   A(48,46,49)           121.5253         -DE/DX =    0.0                 !
 ! A85   A(7,49,14)            157.6446         -DE/DX =    0.0                 !
 ! A86   A(7,49,21)             95.1554         -DE/DX =    0.0                 !
 ! A87   A(7,49,46)             87.2194         -DE/DX =    0.0                 !
 ! A88   A(14,49,21)            94.256          -DE/DX =    0.0                 !
 ! A89   A(14,49,46)            87.1956         -DE/DX =    0.0                 !
 ! A90   A(21,49,46)           169.5088         -DE/DX =    0.0                 !
 ! D1    D(22,1,2,3)          -179.9857         -DE/DX =    0.0                 !
 ! D2    D(22,1,2,25)           58.1104         -DE/DX =    0.0                 !
 ! D3    D(22,1,2,26)          -58.2778         -DE/DX =    0.0                 !
 ! D4    D(23,1,2,3)            61.1245         -DE/DX =    0.0                 !
 ! D5    D(23,1,2,25)          -60.7794         -DE/DX =    0.0                 !
 ! D6    D(23,1,2,26)         -177.1676         -DE/DX =    0.0                 !
 ! D7    D(24,1,2,3)           -61.0188         -DE/DX =    0.0                 !
 ! D8    D(24,1,2,25)          177.0773         -DE/DX =    0.0                 !
 ! D9    D(24,1,2,26)           60.6891         -DE/DX =    0.0                 !
 ! D10   D(1,2,3,4)             -1.1858         -DE/DX =    0.0                 !
 ! D11   D(1,2,3,5)            178.3494         -DE/DX =    0.0                 !
 ! D12   D(25,2,3,4)           120.6504         -DE/DX =    0.0                 !
 ! D13   D(25,2,3,5)           -59.8144         -DE/DX =    0.0                 !
 ! D14   D(26,2,3,4)          -122.8799         -DE/DX =    0.0                 !
 ! D15   D(26,2,3,5)            56.6553         -DE/DX =    0.0                 !
 ! D16   D(2,3,4,7)            179.6096         -DE/DX =    0.0                 !
 ! D17   D(2,3,4,27)             0.7563         -DE/DX =    0.0                 !
 ! D18   D(5,3,4,7)              0.0011         -DE/DX =    0.0                 !
 ! D19   D(5,3,4,27)          -178.8521         -DE/DX =    0.0                 !
 ! D20   D(2,3,5,6)           -179.4033         -DE/DX =    0.0                 !
 ! D21   D(2,3,5,28)             1.0689         -DE/DX =    0.0                 !
 ! D22   D(4,3,5,6)              0.2283         -DE/DX =    0.0                 !
 ! D23   D(4,3,5,28)          -179.2995         -DE/DX =    0.0                 !
 ! D24   D(3,4,7,6)             -0.2307         -DE/DX =    0.0                 !
 ! D25   D(3,4,7,49)          -174.0992         -DE/DX =    0.0                 !
 ! D26   D(27,4,7,6)           178.6963         -DE/DX =    0.0                 !
 ! D27   D(27,4,7,49)            4.8277         -DE/DX =    0.0                 !
 ! D28   D(3,5,6,7)             -0.3839         -DE/DX =    0.0                 !
 ! D29   D(3,5,6,29)           179.6962         -DE/DX =    0.0                 !
 ! D30   D(28,5,6,7)           179.1452         -DE/DX =    0.0                 !
 ! D31   D(28,5,6,29)           -0.7747         -DE/DX =    0.0                 !
 ! D32   D(5,6,7,4)              0.3719         -DE/DX =    0.0                 !
 ! D33   D(5,6,7,49)           171.8799         -DE/DX =    0.0                 !
 ! D34   D(29,6,7,4)          -179.7104         -DE/DX =    0.0                 !
 ! D35   D(29,6,7,49)           -8.2024         -DE/DX =    0.0                 !
 ! D36   D(4,7,49,14)           15.6579         -DE/DX =    0.0                 !
 ! D37   D(4,7,49,21)          130.1954         -DE/DX =    0.0                 !
 ! D38   D(4,7,49,46)          -60.0488         -DE/DX =    0.0                 !
 ! D39   D(6,7,49,14)         -155.4562         -DE/DX =    0.0                 !
 ! D40   D(6,7,49,21)          -40.9187         -DE/DX =    0.0                 !
 ! D41   D(6,7,49,46)          128.8371         -DE/DX =    0.0                 !
 ! D42   D(30,8,9,10)          -61.2163         -DE/DX =    0.0                 !
 ! D43   D(30,8,9,33)           60.6756         -DE/DX =    0.0                 !
 ! D44   D(30,8,9,34)          177.0778         -DE/DX =    0.0                 !
 ! D45   D(31,8,9,10)          179.9242         -DE/DX =    0.0                 !
 ! D46   D(31,8,9,33)          -58.1839         -DE/DX =    0.0                 !
 ! D47   D(31,8,9,34)           58.2184         -DE/DX =    0.0                 !
 ! D48   D(32,8,9,10)           60.9565         -DE/DX =    0.0                 !
 ! D49   D(32,8,9,33)         -177.1516         -DE/DX =    0.0                 !
 ! D50   D(32,8,9,34)          -60.7493         -DE/DX =    0.0                 !
 ! D51   D(8,9,10,11)            1.0146         -DE/DX =    0.0                 !
 ! D52   D(8,9,10,12)         -178.5689         -DE/DX =    0.0                 !
 ! D53   D(33,9,10,11)        -120.7886         -DE/DX =    0.0                 !
 ! D54   D(33,9,10,12)          59.628          -DE/DX =    0.0                 !
 ! D55   D(34,9,10,11)         122.678          -DE/DX =    0.0                 !
 ! D56   D(34,9,10,12)         -56.9054         -DE/DX =    0.0                 !
 ! D57   D(9,10,11,14)        -179.6249         -DE/DX =    0.0                 !
 ! D58   D(9,10,11,35)          -0.5016         -DE/DX =    0.0                 !
 ! D59   D(12,10,11,14)          0.0249         -DE/DX =    0.0                 !
 ! D60   D(12,10,11,35)        179.1483         -DE/DX =    0.0                 !
 ! D61   D(9,10,12,13)         179.4371         -DE/DX =    0.0                 !
 ! D62   D(9,10,12,36)          -1.1649         -DE/DX =    0.0                 !
 ! D63   D(11,10,12,13)         -0.2318         -DE/DX =    0.0                 !
 ! D64   D(11,10,12,36)        179.1661         -DE/DX =    0.0                 !
 ! D65   D(10,11,14,13)          0.1912         -DE/DX =    0.0                 !
 ! D66   D(10,11,14,49)        174.7295         -DE/DX =    0.0                 !
 ! D67   D(35,11,14,13)       -178.9882         -DE/DX =    0.0                 !
 ! D68   D(35,11,14,49)         -4.4499         -DE/DX =    0.0                 !
 ! D69   D(10,12,13,14)          0.3622         -DE/DX =    0.0                 !
 ! D70   D(10,12,13,37)       -179.7844         -DE/DX =    0.0                 !
 ! D71   D(36,12,13,14)       -179.0377         -DE/DX =    0.0                 !
 ! D72   D(36,12,13,37)          0.8158         -DE/DX =    0.0                 !
 ! D73   D(12,13,14,11)         -0.3351         -DE/DX =    0.0                 !
 ! D74   D(12,13,14,49)       -172.7698         -DE/DX =    0.0                 !
 ! D75   D(37,13,14,11)        179.815          -DE/DX =    0.0                 !
 ! D76   D(37,13,14,49)          7.3803         -DE/DX =    0.0                 !
 ! D77   D(11,14,49,7)         -12.3249         -DE/DX =    0.0                 !
 ! D78   D(11,14,49,21)       -127.024          -DE/DX =    0.0                 !
 ! D79   D(11,14,49,46)         63.3864         -DE/DX =    0.0                 !
 ! D80   D(13,14,49,7)         159.7657         -DE/DX =    0.0                 !
 ! D81   D(13,14,49,21)         45.0666         -DE/DX =    0.0                 !
 ! D82   D(13,14,49,46)       -124.523          -DE/DX =    0.0                 !
 ! D83   D(38,15,16,17)        -60.5789         -DE/DX =    0.0                 !
 ! D84   D(38,15,16,41)        177.3846         -DE/DX =    0.0                 !
 ! D85   D(38,15,16,42)         61.4509         -DE/DX =    0.0                 !
 ! D86   D(39,15,16,17)         61.2085         -DE/DX =    0.0                 !
 ! D87   D(39,15,16,41)        -60.828          -DE/DX =    0.0                 !
 ! D88   D(39,15,16,42)       -176.7617         -DE/DX =    0.0                 !
 ! D89   D(40,15,16,17)       -179.8305         -DE/DX =    0.0                 !
 ! D90   D(40,15,16,41)         58.133          -DE/DX =    0.0                 !
 ! D91   D(40,15,16,42)        -57.8007         -DE/DX =    0.0                 !
 ! D92   D(15,16,17,18)         -8.7556         -DE/DX =    0.0                 !
 ! D93   D(15,16,17,19)        171.6943         -DE/DX =    0.0                 !
 ! D94   D(41,16,17,18)        113.4371         -DE/DX =    0.0                 !
 ! D95   D(41,16,17,19)        -66.1129         -DE/DX =    0.0                 !
 ! D96   D(42,16,17,18)       -130.9774         -DE/DX =    0.0                 !
 ! D97   D(42,16,17,19)         49.4726         -DE/DX =    0.0                 !
 ! D98   D(16,17,18,21)       -179.5541         -DE/DX =    0.0                 !
 ! D99   D(16,17,18,43)          0.4862         -DE/DX =    0.0                 !
 ! D100  D(19,17,18,21)          0.0518         -DE/DX =    0.0                 !
 ! D101  D(19,17,18,43)       -179.9079         -DE/DX =    0.0                 !
 ! D102  D(16,17,19,20)        179.6318         -DE/DX =    0.0                 !
 ! D103  D(16,17,19,44)         -0.8259         -DE/DX =    0.0                 !
 ! D104  D(18,17,19,20)         -0.0276         -DE/DX =    0.0                 !
 ! D105  D(18,17,19,44)        179.5147         -DE/DX =    0.0                 !
 ! D106  D(17,18,21,20)         -0.0585         -DE/DX =    0.0                 !
 ! D107  D(17,18,21,49)       -178.469          -DE/DX =    0.0                 !
 ! D108  D(43,18,21,20)        179.9043         -DE/DX =    0.0                 !
 ! D109  D(43,18,21,49)          1.4938         -DE/DX =    0.0                 !
 ! D110  D(17,19,20,21)         -0.008          -DE/DX =    0.0                 !
 ! D111  D(17,19,20,45)        179.2104         -DE/DX =    0.0                 !
 ! D112  D(44,19,20,21)       -179.5492         -DE/DX =    0.0                 !
 ! D113  D(44,19,20,45)         -0.3308         -DE/DX =    0.0                 !
 ! D114  D(19,20,21,18)          0.0403         -DE/DX =    0.0                 !
 ! D115  D(19,20,21,49)        178.5505         -DE/DX =    0.0                 !
 ! D116  D(45,20,21,18)       -179.1576         -DE/DX =    0.0                 !
 ! D117  D(45,20,21,49)         -0.6474         -DE/DX =    0.0                 !
 ! D118  D(18,21,49,7)         -92.3745         -DE/DX =    0.0                 !
 ! D119  D(18,21,49,14)         67.3242         -DE/DX =    0.0                 !
 ! D120  D(18,21,49,46)        164.9337         -DE/DX =    0.0                 !
 ! D121  D(20,21,49,7)          89.4446         -DE/DX =    0.0                 !
 ! D122  D(20,21,49,14)       -110.8568         -DE/DX =    0.0                 !
 ! D123  D(20,21,49,46)        -13.2473         -DE/DX =    0.0                 !
 ! D124  D(47,46,49,7)         -21.8402         -DE/DX =    0.0                 !
 ! D125  D(47,46,49,14)        179.815          -DE/DX =    0.0                 !
 ! D126  D(47,46,49,21)         81.5626         -DE/DX =    0.0                 !
 ! D127  D(48,46,49,7)         179.2143         -DE/DX =    0.0                 !
 ! D128  D(48,46,49,14)         20.8695         -DE/DX =    0.0                 !
 ! D129  D(48,46,49,21)        -77.3829         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384218   -2.648136    3.075851
      2          6           0       -2.580184   -3.725694    2.309188
      3          6           0       -1.667643   -3.120955    1.276615
      4          6           0       -1.479625   -1.798332    0.925181
      5          7           0       -0.789675   -3.837182    0.446965
      6          6           0       -0.106041   -2.968491   -0.359534
      7          7           0       -0.509202   -1.713926   -0.095007
      8          6           0       -2.046015    4.208497    2.700645
      9          6           0       -1.011901    4.857008    1.748871
     10          6           0       -0.419465    3.853499    0.797236
     11          6           0       -0.681995    2.504259    0.660189
     12          7           0        0.564756    4.123971   -0.167736
     13          6           0        0.874741    2.975567   -0.844878
     14          7           0        0.125240    1.968800   -0.364292
     15          6           0        5.226609    0.279541    2.435483
     16          6           0        5.303689   -0.348645    1.028794
     17          6           0        3.991738   -0.347987    0.287544
     18          6           0        2.691564   -0.038506    0.664913
     19          7           0        3.896438   -0.717897   -1.063092
     20          6           0        2.597370   -0.633599   -1.473401
     21          7           0        1.840915   -0.221504   -0.437074
     22          1           0       -4.033124   -3.127911    3.814911
     23          1           0       -4.026946   -2.069590    2.400642
     24          1           0       -2.720480   -1.961316    3.615244
     25          1           0       -3.274520   -4.426497    1.823954
     26          1           0       -1.987728   -4.317352    3.021539
     27          1           0       -1.956242   -0.928829    1.343615
     28          1           0       -0.682563   -4.846516    0.439612
     29          1           0        0.632782   -3.265510   -1.085278
     30          1           0       -2.888599    3.778198    2.145237
     31          1           0       -2.452455    4.967263    3.376363
     32          1           0       -1.587650    3.427174    3.319315
     33          1           0       -1.491369    5.667658    1.181785
     34          1           0       -0.210241    5.322448    2.339816
     35          1           0       -1.371455    1.903599    1.228016
     36          1           0        0.977822    5.034137   -0.344680
     37          1           0        1.604168    2.910313   -1.635449
     38          1           0        4.913275    1.329702    2.390805
     39          1           0        4.531543   -0.267409    3.084520
     40          1           0        6.212524    0.246377    2.909238
     41          1           0        5.665287   -1.383949    1.113759
     42          1           0        6.051500    0.191949    0.430486
     43          1           0        2.329650    0.292200    1.623554
     44          1           0        4.677836   -0.998197   -1.646942
     45          1           0        2.255859   -0.852432   -2.472612
     46          8           0       -1.884133    0.362205   -1.024870
     47          1           0       -2.477466   -0.381237   -1.244132
     48          1           0       -2.201597    1.226851   -1.347712
     49         28           0       -0.021024    0.075316   -0.553819
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547699   0.000000
     3  C    2.531292   1.504875   0.000000
     4  C    2.995834   2.615613   1.381372   0.000000
     5  N    3.880274   2.585774   1.404325   2.204911   0.000000
     6  C    4.759300   3.717098   2.266898   2.215061   1.368364
     7  N    4.380959   3.757170   2.281022   1.410541   2.209212
     8  C    6.996069   7.961781   7.476088   6.289281   8.449285
     9  C    7.982226   8.742781   8.018785   6.722408   8.793934
    10  C    7.500206   8.024890   7.101461   5.751825   7.707549
    11  C    6.299571   6.718231   5.744085   4.383916   6.345939
    12  N    8.483907   8.811528   7.717429   6.359845   8.098907
    13  C    8.070742   8.172608   6.937725   5.609479   7.131107
    14  N    6.742920   6.847924   5.640267   4.292972   5.933350
    15  C    9.117439   8.775185   7.774127   7.181374   7.556275
    16  C    9.217257   8.671754   7.506436   6.937267   7.045389
    17  C    8.214016   7.660685   6.379357   5.696129   5.921301
    18  C    7.038317   6.640054   5.373858   4.534704   5.157176
    19  N    8.594453   7.897199   6.496762   5.832891   5.828368
    20  C    7.780324   7.118714   5.651536   4.871517   5.042105
    21  N    6.747680   6.274345   4.863488   3.920217   4.557922
    22  H    1.094291   2.176139   3.469654   4.079054   4.729280
    23  H    1.097142   2.200946   2.816934   2.956250   4.173867
    24  H    1.096911   2.199658   2.814679   2.966939   4.157509
    25  H    2.177578   1.099400   2.141512   3.307068   2.901353
    26  H    2.177020   1.099321   2.139762   3.316376   2.879987
    27  H    2.827679   3.023919   2.212057   1.076238   3.259353
    28  H    4.368245   2.890073   2.156041   3.187869   1.015028
    29  H    5.816565   4.696522   3.300210   3.264478   2.167478
    30  H    6.512254   7.512017   7.059997   5.879748   8.079829
    31  H    7.678072   8.759148   8.393101   7.261402   9.426795
    32  H    6.340056   7.291707   6.859812   5.748866   7.852263
    33  H    8.736291   9.523214   8.790892   7.470407   9.558992
    34  H    8.610811   9.353418   8.633971   7.370076   9.371096
    35  H    5.308860   5.858233   5.033511   3.715871   5.822807
    36  H    9.473370   9.820237   8.725400   7.371175   9.080256
    37  H    8.830440   8.780976   7.453928   6.183682   7.456247
    38  H    9.227180   9.039668   8.022359   7.266486   7.937181
    39  H    8.266027   7.945913   7.059827   6.568151   6.929310
    40  H   10.025139   9.666908   8.723612   8.202833   8.471661
    41  H    9.345668   8.654514   7.537611   7.159402   6.937543
    42  H   10.202784   9.663509   8.442536   7.805368   7.939511
    43  H    6.588097   6.381225   5.267669   4.400979   5.307198
    44  H    9.488086   8.704542   7.301944   6.720889   6.506762
    45  H    8.112981   7.382991   5.881901   5.137466   5.167972
    46  O    5.303614   5.320841   4.180444   2.938409   4.582466
    47  H    4.962185   4.880781   3.809991   2.776646   4.201429
    48  H    5.998502   6.167977   5.106429   3.852144   5.555072
    49  Ni   5.648253   5.403127   4.034599   2.797411   4.110965
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344042   0.000000
     8  C    8.039736   6.727002   0.000000
     9  C    8.155022   6.843227   1.547847   0.000000
    10  C    6.926463   5.639181   2.528765   1.504533   0.000000
    11  C    5.596656   4.288736   2.988049   2.613329   1.381358
    12  N    7.126694   5.936305   3.879546   2.587774   1.404642
    13  C    6.043949   4.946609   4.756224   3.718437   2.267658
    14  N    4.942708   3.746665   4.373148   3.755035   2.279899
    15  C    6.840978   6.578512   8.270312   7.768117   6.880057
    16  C    6.168973   6.075906   8.807995   8.216082   7.103951
    17  C    4.906887   4.719173   7.939714   7.366400   6.113181
    18  C    4.178623   3.691803   6.680261   6.233512   4.984347
    19  N    4.645429   4.619408   8.587655   7.942197   6.556333
    20  C    3.741771   3.566212   7.901239   7.318240   5.864395
    21  N    3.367876   2.804885   6.676706   6.221591   4.820631
    22  H    5.733532   5.450214   7.681997   8.783805   8.420509
    23  H    4.878534   4.327734   6.590027   7.582417   7.118132
    24  H    4.862978   4.326305   6.273595   7.272697   6.859148
    25  H    4.114932   4.322897   8.765896   9.555550   8.818379
    26  H    4.097783   4.321657   8.532085   9.313474   8.612187
    27  H    3.237929   2.186306   5.314292   5.876386   5.052808
    28  H    2.120846   3.182608   9.432101   9.796989   8.711335
    29  H    1.077397   2.166144   8.796019   8.758578   7.438506
    30  H    7.715849   6.390904   1.097080   2.200666   2.814143
    31  H    9.079580   7.775919   1.094310   2.176254   3.467768
    32  H    7.525532   6.265106   1.096958   2.200502   2.811991
    33  H    8.881322   7.555305   2.178008   1.099378   2.141969
    34  H    8.719920   7.451730   2.177417   1.099322   2.140359
    35  H    5.278148   3.947196   2.817130   3.020462   2.212231
    36  H    8.075706   6.914472   4.370272   2.893671   2.156454
    37  H    6.254047   5.312521   5.814707   4.699687   3.301915
    38  H    7.157678   6.696730   7.537584   6.925437   6.111230
    39  H    6.376875   6.132774   7.965259   7.666379   6.835644
    40  H    7.806696   7.619047   9.162171   8.648508   7.839335
    41  H    6.163570   6.300343   9.657009   9.161754   8.034628
    42  H    6.966191   6.852103   9.319658   8.566945   7.444114
    43  H    4.527398   3.877767   5.970255   5.658545   4.574197
    44  H    5.331506   5.461331   9.550986   8.842402   7.449526
    45  H    3.810692   3.747098   8.419127   7.816449   6.324164
    46  O    3.833774   2.658082   5.357203   5.353286   4.201720
    47  H    3.619400   2.640191   6.067378   6.208474   5.131816
    48  H    4.792573   3.616855   5.030269   4.917544   3.830937
    49  Ni   3.051186   1.910553   5.636959   5.398962   4.032216
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205293   0.000000
    13  C    2.216029   1.368738   0.000000
    14  N    1.409931   2.208296   1.343984   0.000000
    15  C    6.558402   6.579458   6.080138   6.059398   0.000000
    16  C    6.641035   6.625214   5.846077   5.841881   1.542508
    17  C    5.487983   5.652424   4.695111   4.554361   2.555845
    18  C    4.224521   4.747929   3.829484   3.416805   3.108461
    19  N    5.857819   5.945204   4.777023   4.682799   3.873534
    20  C    5.015236   5.335799   4.048280   3.756865   4.798551
    21  N    3.872834   4.536990   3.364678   2.783212   4.468284
    22  H    7.273491   9.465293   9.113353   7.793214   9.962741
    23  H    5.927728   8.126530   7.746840   6.418263   9.547141
    24  H    5.729671   7.882540   7.562481   6.275400   8.340833
    25  H    7.490722   9.582138   8.895481   7.566149   9.736013
    26  H    7.335890   9.377771   8.736680   7.446086   8.574471
    27  H    3.725167   5.845545   5.296062   3.955473   7.365167
    28  H    7.354084   9.077131   8.078371   6.909945   8.073306
    29  H    6.169727   7.446539   6.250390   5.308053   6.787223
    30  H    2.949134   4.170740   4.873165   4.319130   8.842028
    31  H    4.071672   4.730258   5.732012   5.443141   9.045884
    32  H    2.956845   4.156670   4.858789   4.316226   7.557968
    33  H    3.306697   2.903761   4.117426   4.322653   8.702574
    34  H    3.314496   2.885270   4.102111   4.321076   7.416158
    35  H    1.076371   3.259922   3.239043   2.186273   6.901448
    36  H    3.188266   1.015054   2.120975   3.181756   6.956125
    37  H    3.265176   2.169682   1.077647   2.165528   6.051077
    38  H    5.973413   5.767469   5.430311   5.560961   1.096819
    39  H    6.382829   6.752539   6.271305   6.025815   1.097050
    40  H    7.595436   7.510046   7.073458   7.123045   1.094337
    41  H    7.457337   7.615433   6.766902   6.642114   2.169468
    42  H    7.123166   6.776653   6.014475   6.237742   2.169823
    43  H    3.858922   4.583235   3.925605   3.409097   3.008615
    44  H    6.805721   6.733653   5.558564   5.583403   4.312767
    45  H    5.450946   5.739065   4.382988   4.116298   5.847745
    46  O    2.978751   4.569750   3.804397   2.656142   7.908447
    47  H    3.895670   5.541718   4.760759   3.615366   8.563234
    48  H    2.823585   4.175926   3.574172   2.632827   8.389768
    49  Ni   2.794720   4.108991   3.049355   1.908558   6.042788
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506874   0.000000
    18  C    2.655521   1.388754   0.000000
    19  N    2.548076   1.403614   2.213435   0.000000
    20  C    3.696801   2.264235   2.221574   1.364931   0.000000
    21  N    3.762412   2.273128   1.404089   2.205331   1.347598
    22  H   10.132267   9.196124   8.042906   9.616707   8.840321
    23  H    9.586676   8.469261   7.230244   8.752402   7.807166
    24  H    8.583573   7.663569   6.456925   8.198569   7.479082
    25  H    9.531360   8.473093   7.496132   8.573879   7.729018
    26  H    8.537355   7.680143   6.764465   8.016465   7.402543
    27  H    7.289878   6.068866   4.780733   6.331714   5.362660
    28  H    7.510872   6.489143   5.878133   6.345933   5.671530
    29  H    5.898710   4.656089   4.208956   4.140324   3.307144
    30  H    9.240718   8.235015   6.920753   8.748999   7.915451
    31  H    9.691632   8.906195   7.672719   9.609279   8.966080
    32  H    8.184977   7.387358   6.112975   8.152443   7.548139
    33  H    9.077011   8.188536   7.093969   8.651200   7.967035
    34  H    8.017699   7.349985   6.321835   8.057938   7.609060
    35  H    7.047683   5.892195   4.538389   6.314437   5.430156
    36  H    7.040873   6.200859   5.448660   6.490017   6.001681
    37  H    5.604057   4.473803   3.894820   4.329665   3.684023
    38  H    2.196439   2.843867   3.128370   4.141983   4.914270
    39  H    2.197457   2.849730   3.048347   4.220070   4.964853
    40  H    2.171659   3.486896   4.185131   4.698243   5.749019
    41  H    1.099921   2.134623   3.294649   2.882904   4.082711
    42  H    1.099743   2.134147   3.375979   2.775407   4.029556
    43  H    3.099892   2.226500   1.076728   3.270045   3.243441
    44  H    2.823681   2.153076   3.195458   1.014904   2.119289
    45  H    4.669360   3.299425   3.270532   2.167106   1.078398
    46  O    7.509170   6.062398   4.894174   5.880739   4.612665
    47  H    8.106395   6.648138   5.520941   6.385356   5.086277
    48  H    8.028655   6.596331   5.440112   6.406957   5.148511
    49  Ni   5.571084   4.121812   2.975970   4.029275   2.864294
                   21         22         23         24         25
    21  N    0.000000
    22  H    7.812228   0.000000
    23  H    6.774942   1.766419   0.000000
    24  H    6.344647   1.767440   1.787130   0.000000
    25  H    6.997277   2.495138   2.540418   3.097224   0.000000
    26  H    6.587600   2.495567   3.097798   2.537778   1.761237
    27  H    4.253182   3.905983   2.589682   2.609672   3.768590
    28  H    5.341091   5.056926   4.768842   4.749960   2.968343
    29  H    3.338522   6.767678   5.940953   5.919476   5.007847
    30  H    6.710756   7.196672   5.963027   5.927159   8.220048
    31  H    7.739420   8.259702   7.276562   6.937875   9.556594
    32  H    6.259262   7.013921   6.083464   5.514227   8.170788
    33  H    6.957517   9.526589   8.232847   8.101462  10.270539
    34  H    6.530984   9.391427   8.319444   7.809048  10.232196
    35  H    4.196177   6.252407   4.920662   4.738807   6.636785
    36  H    5.326840  10.441781   9.113036   8.848435  10.596649
    37  H    3.361611   9.896748   8.532227   8.366906   9.465614
    38  H    4.454496  10.096358   9.564665   8.402634  10.024726
    39  H    4.432067   9.059220   8.772871   7.466112   8.934297
    40  H    5.525187  10.824942  10.510429   9.228809  10.630974
    41  H    4.287445  10.217476   9.801303   8.769942   9.470039
    42  H    4.318869  11.143403  10.515281   9.577414  10.499830
    43  H    2.179207   7.548781   6.825556   5.877838   7.328914
    44  H    3.180433  10.499921   9.659402   9.129802   9.329541
    45  H    2.171098   9.179436   8.043862   7.940754   7.862539
    46  O    3.816045   6.342125   4.715868   5.256319   5.742878
    47  H    4.396052   5.963070   4.305322   5.115588   5.139317
    48  H    4.389635   6.997937   5.314939   5.921536   6.570462
    49  Ni   1.889060   6.741172   5.420043   5.368055   6.041967
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.781337   0.000000
    28  H    2.941057   4.217553   0.000000
    29  H    4.983913   4.250018   2.560274   0.000000
    30  H    8.192522   4.864976   9.064295   8.511768   0.000000
    31  H    9.303007   6.256372  10.395541   9.859183   1.766286
    32  H    7.760568   4.797292   8.807146   8.314011   1.787218
    33  H   10.165210   6.614827  10.571322   9.457964   2.539793
    34  H    9.825983   6.566535  10.355756   9.284125   3.097768
    35  H    6.503595   2.894475   6.830827   6.007328   2.580145
    36  H   10.371897   6.856824  10.049840   8.339765   4.767210
    37  H    9.318175   6.024147   8.348857   6.275912   5.935635
    38  H    8.939289   7.306697   8.559569   7.177865   8.180751
    39  H    7.675083   6.749784   7.426349   6.447959   8.503393
    40  H    9.385327   8.400061   8.920697   7.708634   9.792237
    41  H    8.415053   7.638565   7.262165   5.805355  10.043938
    42  H    9.574786   8.137191   8.410339   6.604095   9.784014
    43  H    6.468546   4.465215   6.073018   4.782723   6.297179
    44  H    8.788700   7.277310   6.920776   4.671043   9.718308
    45  H    7.758827   5.684296   5.750485   3.222114   8.320620
    46  O    6.187278   2.698461   5.542496   4.415748   4.767341
    47  H    5.824843   2.695917   5.098567   4.244751   5.381241
    48  H    7.062172   3.456935   6.510590   5.318260   4.379730
    49  Ni   5.995551   2.890265   5.064481   3.445437   5.405481
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.767206   0.000000
    33  H    2.496079   3.098076   0.000000
    34  H    2.495618   2.539436   1.761106   0.000000
    35  H    3.894867   2.596450   3.766253   3.777968   0.000000
    36  H    5.061367   4.752772   2.971254   2.949769   4.218145
    37  H    6.767975   5.916463   5.012196   4.991312   4.250557
    38  H    8.273884   6.893732   7.829372   6.495771   6.417107
    39  H    8.732880   7.151894   8.667231   7.367876   6.557839
    40  H    9.878605   8.433763   9.577284   8.206257   7.942898
    41  H   10.552488   8.978668  10.047264   9.000045   7.767674
    42  H   10.188183   8.784567   9.351081   8.317269   7.659377
    43  H    6.913543   5.296121   6.609909   5.680446   4.056011
    44  H   10.566993   9.138048   9.512855   8.929618   7.299296
    45  H    9.499873   8.162966   8.361095   8.207938   5.869222
    46  O    6.395342   5.324837   5.759463   6.223104   2.777451
    47  H    7.067960   6.010060   6.591403   7.107532   3.543340
    48  H    6.030795   5.196104   5.159801   5.859801   2.789534
    49  Ni   6.729735   5.356345   6.037261   5.995107   2.888116
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563010   0.000000
    38  H    6.057517   5.446030   0.000000
    39  H    7.245325   6.398871   1.782616   0.000000
    40  H    7.804661   6.999120   1.769298   1.766465   0.000000
    41  H    8.080296   6.518552   3.091968   2.532970   2.486197
    42  H    7.056194   5.606813   2.536314   3.092762   2.484574
    43  H    5.309176   4.242869   2.887941   2.701096   4.090452
    44  H    7.195487   4.972325   4.666685   4.789801   4.966187
    45  H    6.388518   3.909449   5.956207   6.033466   6.769557
    46  O    5.520905   4.362786   7.668614   7.644894   9.002582
    47  H    6.486471   5.258057   8.412083   8.238713   9.651959
    48  H    5.060653   4.171413   8.037941   8.198334   9.480527
    49  Ni   5.062740   3.442147   5.881463   5.837880   7.132962
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760532   0.000000
    43  H    3.767737   3.909684   0.000000
    44  H    2.957251   2.760272   4.227913   0.000000
    45  H    4.976823   4.891380   4.253729   2.562997   0.000000
    46  O    8.038441   8.069778   4.977451   6.730312   4.550916
    47  H    8.536364   8.710691   5.637864   7.193139   4.912795
    48  H    8.646559   8.505682   5.498563   7.236503   5.045566
    49  Ni   6.102820   6.152886   3.211489   4.942331   3.118763
                   46         47         48         49
    46  O    0.000000
    47  H    0.976128   0.000000
    48  H    0.976024   1.634864   0.000000
    49  Ni   1.943031   2.592119   2.590598   0.000000
 Stoichiometry    C15H26N6NiO(2+)
 Framework group  C1[X(C15H26N6NiO)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.608269    1.979668    1.890137
      2          6           0       -5.004836    0.607671    1.293705
      3          6           0       -3.907344    0.021672    0.447087
      4          6           0       -2.663673    0.532350    0.129785
      5          7           0       -3.955261   -1.224094   -0.199364
      6          6           0       -2.781519   -1.441603   -0.868274
      7          7           0       -1.972383   -0.383161   -0.690938
      8          6           0        1.892883    4.559538    1.734345
      9          6           0        3.084425    3.910338    0.989632
     10          6           0        2.654398    2.723212    0.171446
     11          6           0        1.396136    2.181147   -0.004888
     12          7           0        3.503634    1.906698   -0.593486
     13          6           0        2.773752    0.916801   -1.194170
     14          7           0        1.480773    1.061015   -0.856972
     15          6           0        2.529967   -3.609217    2.858460
     16          6           0        2.182291   -4.240436    1.494637
     17          6           0        1.551007   -3.279416    0.520681
     18          6           0        1.075594   -1.980604    0.646007
     19          7           0        1.321773   -3.618951   -0.821817
     20          6           0        0.735175   -2.569942   -1.468747
     21          7           0        0.573253   -1.556992   -0.594828
     22          1           0       -5.430853    2.369998    2.497156
     23          1           0       -4.402477    2.716001    1.103254
     24          1           0       -3.729083    1.894666    2.540537
     25          1           0       -5.917457    0.718882    0.690849
     26          1           0       -5.252231   -0.088516    2.107724
     27          1           0       -2.231700    1.465769    0.446670
     28          1           0       -4.742915   -1.864048   -0.180921
     29          1           0       -2.562960   -2.327567   -1.441059
     30          1           0        1.134235    4.929056    1.033280
     31          1           0        2.244593    5.415980    2.317716
     32          1           0        1.423713    3.855195    2.432269
     33          1           0        3.561806    4.656296    0.338261
     34          1           0        3.847084    3.599345    1.717741
     35          1           0        0.467202    2.511486    0.427005
     36          1           0        4.505406    2.035136   -0.694934
     37          1           0        3.187829    0.154637   -1.833677
     38          1           0        3.246222   -2.785666    2.750039
     39          1           0        1.635104   -3.231967    3.368775
     40          1           0        2.985125   -4.362562    3.508748
     41          1           0        1.500460   -5.089140    1.651592
     42          1           0        3.095186   -4.656427    1.044070
     43          1           0        1.064837   -1.349056    1.518002
     44          1           0        1.563337   -4.508114   -1.247337
     45          1           0        0.466061   -2.568276   -2.513025
     46          8           0       -0.879707    1.731806   -1.873466
     47          1           0       -1.799822    1.779224   -2.195904
     48          1           0       -0.293971    2.413033   -2.254865
     49         28           0       -0.166055    0.117982   -1.060053
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2046744      0.1805380      0.1213685

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -19.44433 -14.62588 -14.62549 -14.62540 -14.60780
 Alpha  occ. eigenvalues --  -14.60363 -14.60357 -10.50473 -10.50455 -10.50356
 Alpha  occ. eigenvalues --  -10.46844 -10.46788 -10.46722 -10.44635 -10.44569
 Alpha  occ. eigenvalues --  -10.44505 -10.39864 -10.39800 -10.39688 -10.36174
 Alpha  occ. eigenvalues --  -10.36113 -10.35696  -4.29570  -2.91419  -2.91408
 Alpha  occ. eigenvalues --   -2.85478  -1.31239  -1.27080  -1.26929  -1.26876
 Alpha  occ. eigenvalues --   -1.13218  -1.12794  -1.12694  -1.01813  -1.01751
 Alpha  occ. eigenvalues --   -1.01511  -0.94617  -0.94580  -0.94490  -0.87129
 Alpha  occ. eigenvalues --   -0.87016  -0.86448  -0.85520  -0.85375  -0.85312
 Alpha  occ. eigenvalues --   -0.84153  -0.81854  -0.81716  -0.81593  -0.77308
 Alpha  occ. eigenvalues --   -0.77151  -0.76940  -0.73427  -0.69912  -0.69850
 Alpha  occ. eigenvalues --   -0.69747  -0.69065  -0.68463  -0.68224  -0.67351
 Alpha  occ. eigenvalues --   -0.66927  -0.66829  -0.66038  -0.65064  -0.65033
 Alpha  occ. eigenvalues --   -0.64073  -0.63702  -0.63519  -0.62819  -0.61942
 Alpha  occ. eigenvalues --   -0.61131  -0.59525  -0.59202  -0.56365  -0.56270
 Alpha  occ. eigenvalues --   -0.56221  -0.55462  -0.55403  -0.54990  -0.54830
 Alpha  occ. eigenvalues --   -0.54594  -0.54447  -0.53901  -0.53617  -0.52611
 Alpha  occ. eigenvalues --   -0.51920  -0.50893  -0.49881  -0.46908  -0.46757
 Alpha  occ. eigenvalues --   -0.46522
 Alpha virt. eigenvalues --   -0.32217  -0.23703  -0.23503  -0.22726  -0.22453
 Alpha virt. eigenvalues --   -0.19640  -0.19285  -0.18909  -0.18720  -0.17636
 Alpha virt. eigenvalues --   -0.16542  -0.13499  -0.12694  -0.12505  -0.11273
 Alpha virt. eigenvalues --   -0.10294  -0.10049  -0.09187  -0.08974  -0.08086
 Alpha virt. eigenvalues --   -0.07266  -0.06993  -0.06489  -0.04943  -0.04499
 Alpha virt. eigenvalues --   -0.04039  -0.03861  -0.03571  -0.03057  -0.03039
 Alpha virt. eigenvalues --   -0.02041  -0.01553  -0.01297  -0.00728  -0.00093
 Alpha virt. eigenvalues --    0.00890   0.01509   0.01602   0.02082   0.02512
 Alpha virt. eigenvalues --    0.02707   0.02887   0.02977   0.03249   0.03585
 Alpha virt. eigenvalues --    0.04023   0.04115   0.04649   0.05330   0.05775
 Alpha virt. eigenvalues --    0.05992   0.06019   0.06546   0.07810   0.08672
 Alpha virt. eigenvalues --    0.09155   0.09451   0.09821   0.10151   0.10702
 Alpha virt. eigenvalues --    0.11067   0.11521   0.12314   0.12655   0.12927
 Alpha virt. eigenvalues --    0.13377   0.13811   0.14217   0.14874   0.14938
 Alpha virt. eigenvalues --    0.15425   0.16016   0.16464   0.16902   0.17613
 Alpha virt. eigenvalues --    0.19423   0.19546   0.20119   0.21094   0.21844
 Alpha virt. eigenvalues --    0.22118   0.23183   0.23843   0.24495   0.24657
 Alpha virt. eigenvalues --    0.25105   0.25405   0.26021   0.26314   0.26508
 Alpha virt. eigenvalues --    0.26811   0.27590   0.28038   0.28887   0.29830
 Alpha virt. eigenvalues --    0.30766   0.31682   0.31932   0.32170   0.32543
 Alpha virt. eigenvalues --    0.32996   0.35527   0.36470   0.37198   0.37870
 Alpha virt. eigenvalues --    0.38792   0.40463   0.41204   0.43826   0.45187
 Alpha virt. eigenvalues --    0.46180   0.47605   0.49520   0.51991   0.54010
 Alpha virt. eigenvalues --    0.54577   0.56170   0.58082   0.60736   0.60831
 Alpha virt. eigenvalues --    0.63249   0.63471   0.64545   0.66594   0.66823
 Alpha virt. eigenvalues --    0.68025   0.68435   0.69409   0.69870   0.71606
 Alpha virt. eigenvalues --    0.72537   0.76097   0.77741   0.78179   0.79266
 Alpha virt. eigenvalues --    0.83494   0.85405   0.85781   0.86925   0.87413
 Alpha virt. eigenvalues --    0.88759   0.89081   0.90779   0.91636   0.93160
 Alpha virt. eigenvalues --    0.93234   0.93440   0.93674   0.93949   0.95237
 Alpha virt. eigenvalues --    0.96155   0.96513   0.96834   0.97291   0.97642
 Alpha virt. eigenvalues --    0.98237   0.98331   0.98609   1.00093   1.01684
 Alpha virt. eigenvalues --    1.02420   1.03822   1.07834   1.08063   1.11630
 Alpha virt. eigenvalues --    1.13406   1.14960   1.21866   1.23380   1.25041
 Alpha virt. eigenvalues --    1.33474   1.35017   1.35411   1.38089   1.40955
 Alpha virt. eigenvalues --    1.41982   1.46873   1.50091   1.52760   1.58180
 Alpha virt. eigenvalues --   13.23269
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.289369   0.331889  -0.066192   0.007555   0.003541  -0.000550
     2  C    0.331889   5.217098   0.335305  -0.073121  -0.029232   0.003392
     3  C   -0.066192   0.335305   4.845984   0.489773   0.350345  -0.074243
     4  C    0.007555  -0.073121   0.489773   5.423730  -0.054920  -0.211776
     5  N    0.003541  -0.029232   0.350345  -0.054920   6.487673   0.433962
     6  C   -0.000550   0.003392  -0.074243  -0.211776   0.433962   5.133276
     7  N   -0.000453   0.003119  -0.105948   0.307186  -0.092631   0.510454
     8  C    0.000001   0.000000  -0.000001  -0.000018   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000004   0.000000   0.000000
    10  C    0.000000   0.000000   0.000001   0.000110   0.000000   0.000002
    11  C   -0.000017   0.000003   0.000122  -0.002294   0.000001   0.000182
    12  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C    0.000000   0.000000   0.000002   0.000183   0.000000  -0.000031
    14  N    0.000000   0.000001  -0.000109   0.001883  -0.000004  -0.000100
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000015
    17  C    0.000000   0.000000   0.000001   0.000043  -0.000007  -0.000039
    18  C   -0.000002   0.000004   0.000074   0.000047  -0.000062   0.000460
    19  N    0.000000   0.000000   0.000001   0.000003   0.000002  -0.000121
    20  C    0.000000   0.000001  -0.000063   0.000289   0.000054  -0.000078
    21  N    0.000000   0.000004   0.000350   0.000516  -0.000005   0.000441
    22  H    0.367555  -0.023218   0.003896  -0.000369  -0.000068   0.000004
    23  H    0.372105  -0.033166  -0.006757   0.006051  -0.000002   0.000011
    24  H    0.372921  -0.033095  -0.006387   0.005070  -0.000009  -0.000007
    25  H   -0.035802   0.364965  -0.018635   0.000917  -0.003690   0.000428
    26  H   -0.034871   0.367581  -0.022916   0.000137  -0.003608   0.000615
    27  H    0.002658  -0.002706  -0.019212   0.339853   0.001919   0.004999
    28  H    0.000091  -0.003470  -0.014864   0.008648   0.300604  -0.025506
    29  H    0.000001  -0.000286  -0.004390   0.006554  -0.020453   0.327639
    30  H    0.000000   0.000000   0.000000  -0.000004   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000  -0.000003   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000007  -0.000002  -0.000030  -0.000181   0.000000  -0.000015
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000  -0.000002   0.000000   0.000001
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000  -0.000020   0.000000  -0.000001  -0.000037
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000012
    45  H    0.000000   0.000000   0.000001  -0.000009   0.000004  -0.000167
    46  O   -0.000034   0.000032   0.000527  -0.003105   0.000021   0.000167
    47  H   -0.000012   0.000013   0.000050   0.003369  -0.000119  -0.000026
    48  H    0.000000   0.000000   0.000012   0.000477  -0.000001  -0.000055
    49  Ni   0.001772  -0.003194  -0.004257  -0.017591   0.000044  -0.008725
               7          8          9         10         11         12
     1  C   -0.000453   0.000001   0.000000   0.000000  -0.000017   0.000000
     2  C    0.003119   0.000000   0.000000   0.000000   0.000003   0.000000
     3  C   -0.105948  -0.000001   0.000000   0.000001   0.000122   0.000000
     4  C    0.307186  -0.000018   0.000004   0.000110  -0.002294   0.000000
     5  N   -0.092631   0.000000   0.000000   0.000000   0.000001   0.000000
     6  C    0.510454   0.000000   0.000000   0.000002   0.000182   0.000000
     7  N    6.569103   0.000000   0.000001  -0.000105   0.001843  -0.000004
     8  C    0.000000   5.289981   0.331477  -0.066309   0.007412   0.003597
     9  C    0.000001   0.331477   5.220581   0.334465  -0.073082  -0.029817
    10  C   -0.000105  -0.066309   0.334465   4.838299   0.495664   0.347305
    11  C    0.001843   0.007412  -0.073082   0.495664   5.418034  -0.053156
    12  N   -0.000004   0.003597  -0.029817   0.347305  -0.053156   6.489112
    13  C   -0.000099  -0.000511   0.003090  -0.072305  -0.213171   0.434947
    14  N   -0.020671  -0.000496   0.003548  -0.103196   0.299778  -0.092667
    15  C    0.000000   0.000000   0.000000   0.000000   0.000001   0.000000
    16  C    0.000008   0.000000   0.000000   0.000000  -0.000002   0.000001
    17  C    0.000374   0.000000   0.000000   0.000008  -0.000005   0.000007
    18  C    0.000074  -0.000005   0.000022   0.000014  -0.000080  -0.000126
    19  N    0.000098   0.000000   0.000000   0.000000   0.000001   0.000002
    20  C   -0.000459   0.000000   0.000001  -0.000003   0.000080   0.000029
    21  N   -0.016551   0.000000   0.000004   0.000317   0.001134  -0.000062
    22  H   -0.000004   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H   -0.000002   0.000000   0.000000   0.000000  -0.000004   0.000000
    24  H   -0.000003   0.000000   0.000000   0.000000  -0.000004   0.000000
    25  H   -0.000067   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H   -0.000081   0.000000   0.000000   0.000000   0.000000   0.000000
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    48  H    0.000860  -0.000010   0.000012   0.000030   0.002822  -0.000126
    49  Ni   0.160792   0.001830  -0.003645  -0.005203  -0.016766   0.000488
              13         14         15         16         17         18
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000002
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    49  Ni  -0.010081   0.162823   0.000950  -0.002985  -0.006998  -0.006763
              19         20         21         22         23         24
     1  C    0.000000   0.000000   0.000000   0.367555   0.372105   0.372921
     2  C    0.000000   0.000001   0.000004  -0.023218  -0.033166  -0.033095
     3  C    0.000001  -0.000063   0.000350   0.003896  -0.006757  -0.006387
     4  C    0.000003   0.000289   0.000516  -0.000369   0.006051   0.005070
     5  N    0.000002   0.000054  -0.000005  -0.000068  -0.000002  -0.000009
     6  C   -0.000121  -0.000078   0.000441   0.000004   0.000011  -0.000007
     7  N    0.000098  -0.000459  -0.016551  -0.000004  -0.000002  -0.000003
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000001   0.000004   0.000000   0.000000   0.000000
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    49  Ni   0.000342  -0.029704   0.216008  -0.000129   0.001320   0.001200
              25         26         27         28         29         30
     1  C   -0.035802  -0.034871   0.002658   0.000091   0.000001   0.000000
     2  C    0.364965   0.367581  -0.002706  -0.003470  -0.000286   0.000000
     3  C   -0.018635  -0.022916  -0.019212  -0.014864  -0.004390   0.000000
     4  C    0.000917   0.000137   0.339853   0.008648   0.006554  -0.000004
     5  N   -0.003690  -0.003608   0.001919   0.300604  -0.020453   0.000000
     6  C    0.000428   0.000615   0.004999  -0.025506   0.327639   0.000000
     7  N   -0.000067  -0.000081  -0.018382   0.004324  -0.010813   0.000000
     8  C    0.000000   0.000000   0.000007   0.000000   0.000000   0.372246
     9  C    0.000000   0.000000  -0.000002   0.000000   0.000000  -0.033230
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    27  H    0.000141   0.000081   0.395194  -0.000052  -0.000050   0.000001
    28  H    0.000286   0.000250  -0.000052   0.354391   0.001013   0.000000
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    31  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.018480
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    48  H    0.000000   0.000000   0.000005   0.000000   0.000000  -0.000004
    49  Ni   0.000574   0.000604   0.005553   0.000810   0.004521   0.001335
              31         32         33         34         35         36
     1  C    0.000000   0.000000   0.000000   0.000000   0.000007   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000  -0.000002   0.000000
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     7  N    0.000000   0.000000   0.000000   0.000000  -0.000231   0.000000
     8  C    0.367305   0.372802  -0.035697  -0.035006   0.002839   0.000091
     9  C   -0.023187  -0.033126   0.365027   0.367087  -0.003030  -0.003367
    10  C    0.003912  -0.006270  -0.018453  -0.022143  -0.018529  -0.014533
    11  C   -0.000374   0.005094   0.000935   0.000122   0.339351   0.008403
    12  N   -0.000068  -0.000009  -0.003608  -0.003565   0.001924   0.300213
    13  C    0.000004  -0.000001   0.000453   0.000618   0.005102  -0.025312
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    30  H   -0.018480  -0.025335  -0.003594   0.002978  -0.000006   0.000001
    31  H    0.440328  -0.018243  -0.001528  -0.001553   0.000003  -0.000001
    32  H   -0.018243   0.498564   0.002912  -0.003543   0.000357   0.000001
    33  H   -0.001528   0.002912   0.476825  -0.028878   0.000140   0.000277
    34  H   -0.001553  -0.003543  -0.028878   0.480647   0.000087   0.000245
    35  H    0.000003   0.000357   0.000140   0.000087   0.396856  -0.000054
    36  H   -0.000001   0.000001   0.000277   0.000245  -0.000054   0.354472
    37  H    0.000000   0.000000   0.000000   0.000000  -0.000048   0.000948
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    49  Ni  -0.000134   0.001264   0.000633   0.000643   0.006560   0.000735
              37         38         39         40         41         42
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  C   -0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
     5  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  C    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
     7  N    0.000004   0.000000   0.000000   0.000000   0.000000   0.000000
     8  C    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C   -0.000282   0.000000   0.000000   0.000000   0.000000   0.000000
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    13  C    0.327841  -0.000001   0.000000   0.000000   0.000000   0.000000
    14  N   -0.010788   0.000000   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000   0.375730   0.374361   0.367076  -0.035555  -0.037120
    16  C   -0.000003  -0.035140  -0.033551  -0.021893   0.368560   0.367360
    17  C   -0.000080  -0.004653  -0.006381   0.003828  -0.022888  -0.020984
    18  C   -0.000068   0.003420   0.005703  -0.000198  -0.000746   0.002040
    19  N   -0.000039   0.000011   0.000022  -0.000073  -0.003792  -0.004003
    20  C    0.000384   0.000020   0.000022   0.000002   0.000629   0.000798
    21  N    0.000296  -0.000022   0.000019  -0.000003  -0.000042  -0.000068
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H   -0.000048   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H    0.000948   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.405412   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.495680  -0.023301  -0.018483   0.002991  -0.003539
    39  H    0.000000  -0.023301   0.495861  -0.019149  -0.003497   0.003019
    40  H    0.000000  -0.018483  -0.019149   0.445015  -0.001730  -0.001872
    41  H    0.000000   0.002991  -0.003497  -0.001730   0.480487  -0.030336
    42  H    0.000000  -0.003539   0.003019  -0.001872  -0.030336   0.490504
    43  H    0.000013   0.000012   0.000066   0.000002   0.000099   0.000073
    44  H   -0.000001   0.000001   0.000002  -0.000003   0.000066   0.000586
    45  H    0.000011   0.000000   0.000000   0.000000   0.000000  -0.000001
    46  O    0.000011   0.000000   0.000000   0.000000   0.000000   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    48  H    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    49  Ni   0.005180   0.000760   0.000485  -0.000081   0.000508   0.000322
              43         44         45         46         47         48
     1  C    0.000000   0.000000   0.000000  -0.000034  -0.000012   0.000000
     2  C    0.000000   0.000000   0.000000   0.000032   0.000013   0.000000
     3  C   -0.000020   0.000000   0.000001   0.000527   0.000050   0.000012
     4  C    0.000000   0.000000  -0.000009  -0.003105   0.003369   0.000477
     5  N   -0.000001   0.000000   0.000004   0.000021  -0.000119  -0.000001
     6  C   -0.000037   0.000012  -0.000167   0.000167  -0.000026  -0.000055
     7  N   -0.000038   0.000000   0.000010  -0.005818   0.001881   0.000860
     8  C    0.000001   0.000000   0.000000  -0.000029   0.000000  -0.000010
     9  C   -0.000004   0.000000   0.000000   0.000028   0.000000   0.000012
    10  C   -0.000056   0.000000  -0.000001   0.000365   0.000011   0.000030
    11  C    0.000289   0.000000   0.000000  -0.003022   0.000467   0.002822
    12  N   -0.000033   0.000000   0.000000   0.000028  -0.000001  -0.000126
    13  C   -0.000075   0.000007  -0.000093   0.000026  -0.000057   0.000003
    14  N    0.000467   0.000000   0.000003  -0.006296   0.000904   0.002066
    15  C    0.001474   0.000098   0.000001   0.000000   0.000000   0.000000
    16  C   -0.002112  -0.003062  -0.000292   0.000000   0.000000   0.000000
    17  C   -0.011692  -0.013620  -0.003967  -0.000010   0.000000   0.000000
    18  C    0.338546   0.008924   0.005498   0.000318  -0.000006  -0.000007
    19  N    0.001725   0.299829  -0.019876  -0.000002   0.000000   0.000000
    20  C    0.005580  -0.026851   0.323855   0.000328  -0.000031  -0.000021
    21  N   -0.017727   0.003932  -0.010279  -0.006522   0.000075   0.000074
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000003  -0.000005   0.000000
    24  H    0.000000   0.000000   0.000000   0.000001   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000004   0.000000   0.000000  -0.000942  -0.000426   0.000005
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000002  -0.000002  -0.000123   0.000013   0.000001   0.000000
    30  H    0.000000   0.000000   0.000000   0.000002   0.000000  -0.000004
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000020   0.000000   0.000000  -0.000781  -0.000006  -0.000324
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000013  -0.000001   0.000011   0.000011   0.000000   0.000001
    38  H    0.000012   0.000001   0.000000   0.000000   0.000000   0.000000
    39  H    0.000066   0.000002   0.000000   0.000000   0.000000   0.000000
    40  H    0.000002  -0.000003   0.000000   0.000000   0.000000   0.000000
    41  H    0.000099   0.000066   0.000000   0.000000   0.000000   0.000000
    42  H    0.000073   0.000586  -0.000001   0.000000   0.000000   0.000000
    43  H    0.394819  -0.000052  -0.000049   0.000000   0.000000   0.000000
    44  H   -0.000052   0.357080   0.000705   0.000000   0.000000   0.000000
    45  H   -0.000049   0.000705   0.403093   0.000013   0.000001   0.000001
    46  O    0.000000   0.000000   0.000013   8.097230   0.262399   0.262452
    47  H    0.000000   0.000000   0.000001   0.262399   0.294782  -0.017422
    48  H    0.000000   0.000000   0.000001   0.262452  -0.017422   0.294859
    49  Ni   0.002847   0.000721   0.008943   0.111686  -0.010019  -0.009749
              49
     1  C    0.001772
     2  C   -0.003194
     3  C   -0.004257
     4  C   -0.017591
     5  N    0.000044
     6  C   -0.008725
     7  N    0.160792
     8  C    0.001830
     9  C   -0.003645
    10  C   -0.005203
    11  C   -0.016766
    12  N    0.000488
    13  C   -0.010081
    14  N    0.162823
    15  C    0.000950
    16  C   -0.002985
    17  C   -0.006998
    18  C   -0.006763
    19  N    0.000342
    20  C   -0.029704
    21  N    0.216008
    22  H   -0.000129
    23  H    0.001320
    24  H    0.001200
    25  H    0.000574
    26  H    0.000604
    27  H    0.005553
    28  H    0.000810
    29  H    0.004521
    30  H    0.001335
    31  H   -0.000134
    32  H    0.001264
    33  H    0.000633
    34  H    0.000643
    35  H    0.006560
    36  H    0.000735
    37  H    0.005180
    38  H    0.000760
    39  H    0.000485
    40  H   -0.000081
    41  H    0.000508
    42  H    0.000322
    43  H    0.002847
    44  H    0.000721
    45  H    0.008943
    46  O    0.111686
    47  H   -0.010019
    48  H   -0.009749
    49  Ni  16.850975
 Mulliken charges:
               1
     1  C   -0.611532
     2  C   -0.421917
     3  C    0.317582
     4  C   -0.239005
     5  N   -0.373357
     6  C   -0.094584
     7  N   -0.287770
     8  C   -0.611507
     9  C   -0.422574
    10  C    0.317581
    11  C   -0.231920
    12  N   -0.374202
    13  C   -0.095759
    14  N   -0.292625
    15  C   -0.607482
    16  C   -0.426696
    17  C    0.340666
    18  C   -0.269358
    19  N   -0.379049
    20  C   -0.061934
    21  N   -0.258817
    22  H    0.251874
    23  H    0.201404
    24  H    0.205966
    25  H    0.244138
    26  H    0.242657
    27  H    0.291185
    28  H    0.373470
    29  H    0.284226
    30  H    0.202050
    31  H    0.252020
    32  H    0.205539
    33  H    0.244619
    34  H    0.242338
    35  H    0.288947
    36  H    0.373503
    37  H    0.289322
    38  H    0.206515
    39  H    0.206319
    40  H    0.247563
    41  H    0.245248
    42  H    0.233222
    43  H    0.285858
    44  H    0.371628
    45  H    0.292718
    46  O   -0.709090
    47  H    0.464179
    48  H    0.464047
    49  Ni   0.582795
 Sum of Mulliken charges =   2.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.047712
     2  C    0.064878
     3  C    0.317582
     4  C    0.052180
     5  N    0.000113
     6  C    0.189642
     7  N   -0.287770
     8  C    0.048103
     9  C    0.064383
    10  C    0.317581
    11  C    0.057027
    12  N   -0.000698
    13  C    0.193563
    14  N   -0.292625
    15  C    0.052915
    16  C    0.051775
    17  C    0.340666
    18  C    0.016499
    19  N   -0.007422
    20  C    0.230783
    21  N   -0.258817
    46  O    0.219135
    49  Ni   0.582795
 Electronic spatial extent (au):  <R**2>=           9636.7073
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.1295    Y=             -1.8006    Z=             -4.3836  Tot=              4.7407
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -35.7425   YY=            -52.9807   ZZ=           -110.8213
   XY=              7.8694   XZ=             -2.0545   YZ=              2.9090
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             30.7723   YY=             13.5341   ZZ=            -44.3064
   XY=              7.8694   XZ=             -2.0545   YZ=              2.9090
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=           -112.7539  YYY=            -85.6047  ZZZ=            -63.7740  XYY=            107.4977
  XXY=             26.9927  XXZ=              3.1712  XZZ=              0.9055  YZZ=             -4.0318
  YYZ=            -21.7420  XYZ=             -8.1429
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -3780.4379 YYYY=          -3753.7809 ZZZZ=          -1370.6631 XXXY=            410.6133
 XXXZ=           -246.4979 YYYX=            -68.7975 YYYZ=             99.7094 ZZZX=             33.9091
 ZZZY=            -53.4567 XXYY=          -1228.6341 XXZZ=          -1052.8891 YYZZ=           -828.2161
 XXYZ=             33.9687 YYXZ=            126.4169 ZZXY=            -83.3020
 N-N= 2.236280265670D+03 E-N=-7.140819787818D+03  KE= 1.090407396677D+03
 1\1\GINC-LONG-70A4001LUX\FOpt\RB3LYP\LANL2DZ\C15H26N6Ni1O1(2+)\LONG\28
 -Apr-2020\0\\# opt b3lyp/lanl2dz geom=connectivity\\5h8x\\2,1\C,-3.384
 2175192,-2.6481357683,3.0758505806\C,-2.580183662,-3.7256936174,2.3091
 87967\C,-1.6676425369,-3.1209551301,1.2766146942\C,-1.4796245581,-1.79
 8331653,0.9251805131\N,-0.7896745753,-3.8371824051,0.4469646746\C,-0.1
 060406101,-2.9684912243,-0.359533817\N,-0.5092023458,-1.713925614,-0.0
 950069982\C,-2.0460146781,4.2084970549,2.7006445795\C,-1.0119011269,4.
 8570075144,1.7488708171\C,-0.4194652097,3.8534985611,0.7972362034\C,-0
 .6819950831,2.5042590539,0.6601893074\N,0.5647560193,4.1239709309,-0.1
 677363116\C,0.8747408826,2.9755666253,-0.8448784612\N,0.1252398178,1.9
 688002031,-0.364291744\C,5.2266089974,0.2795408435,2.4354832399\C,5.30
 36890377,-0.3486446235,1.0287943552\C,3.9917380204,-0.3479873836,0.287
 5438293\C,2.6915638701,-0.0385061848,0.664912511\N,3.8964384932,-0.717
 8966579,-1.0630924718\C,2.5973703482,-0.6335989803,-1.4734005038\N,1.8
 409145734,-0.2215039544,-0.4370740078\H,-4.033124129,-3.1279108032,3.8
 149106358\H,-4.0269455629,-2.0695896788,2.4006420746\H,-2.7204801821,-
 1.961316079,3.615244227\H,-3.2745201362,-4.4264969212,1.8239541801\H,-
 1.9877281358,-4.3173519489,3.0215385776\H,-1.9562419426,-0.9288285194,
 1.343615468\H,-0.6825628604,-4.8465158476,0.4396123461\H,0.6327819207,
 -3.2655103554,-1.085278254\H,-2.8885994126,3.7781984174,2.1452370906\H
 ,-2.4524551139,4.9672631063,3.3763625355\H,-1.5876499905,3.4271737782,
 3.3193153573\H,-1.491369461,5.6676581034,1.1817845482\H,-0.2102414921,
 5.3224475034,2.3398155242\H,-1.3714545206,1.9035987999,1.2280164258\H,
 0.9778223353,5.0341366093,-0.3446803484\H,1.6041676581,2.9103128154,-1
 .6354486351\H,4.9132749215,1.3297015387,2.3908054867\H,4.531542878,-0.
 2674085998,3.0845203231\H,6.2125242226,0.2463766232,2.9092384435\H,5.6
 652872915,-1.3839485458,1.1137588691\H,6.0514996519,0.1919486627,0.430
 4857426\H,2.3296496811,0.2922000465,1.6235542675\H,4.677835975,-0.9981
 965681,-1.6469420914\H,2.2558587246,-0.8524322353,-2.4726123974\O,-1.8
 841331262,0.3622053736,-1.0248704612\H,-2.4774660487,-0.3812371827,-1.
 2441322837\H,-2.2015974071,1.2268511595,-1.3477120948\Ni,-0.0210241653
 ,0.0753161532,-0.5538187584\\Version=ES64L-G09RevD.01\State=1-A\HF=-11
 59.76614\RMSD=5.658e-09\RMSF=5.539e-06\Dipole=0.2869527,-0.3342578,-1.
 8123817\Quadrupole=6.1038735,24.4131877,-30.5170612,3.4855097,-10.0749
 164,-0.4432634\PG=C01 [X(C15H26N6Ni1O1)]\\@


 PENOTUS DIED A HUNDRED YEARS OLD WANTING BUT TWO...
 AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS
 WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S
 STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE
 TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL
 THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE
 OF ALCHEMY.  --  NICOLAS LEMERY, M.D.
 "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686
 Job cpu time:       0 days  3 hours 47 minutes 16.0 seconds.
 File lengths (MBytes):  RWF=     48 Int=      0 D2E=      0 Chk=      8 Scr=      1
 Normal termination of Gaussian 09 at Tue Apr 28 14:12:07 2020.
